Deep Data

Complete List of Deep Data

Full Dataset per Single Chemical Compound

Chemical Compound
Property Data
Spectra Data
Molecular Descriptor Data
Quantum Data
  • More than 2,100 datasets are available per single chemical compound as listed below.
  • To obtain the Deep Data listed below, two simple options (i.e. Delivery and Subscription) are available to choose from. Have a look at the ‘how to obtain Deep Data’ page for more information. View How to Obtain Deep Data
  • The Deep Data listed below are originated from QSQN & QN technology, which have been commercialized into Mol-Instincts database and ChemRTP. Mol-Instincts provides the Deep Data determined by QSQN technology, quantum chemical computations, and/or traditional methods, while ChemRTP provides the Deep Data by QN technology alone.
  • The QSQN Example shown in the tables below provides the comparison between the QSQN value and the refined experimental data determined by the analysis of multiple experimental data. The Mol-In Sample and the ChemRTP Sample provide some sample data for selected compounds.
  • As of October 2022, 4+ million chemical compounds have been processed by QSQN technology and stored in the Mol-instincts database. Over 100,000 compounds are being continuously added per month. The Deep Data for those compounds are therefore instantly available. The compound availability can easily be checked by searching the compound at Mol-Instincts database.
  • If the compounds you need are not available yet in the Mol-Instincts Database, please request custom compounds described in the Deep Services page.

Property Data

Constant Thermo-Physicochemical, Thermodynamic, and Transport Properties (34)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Physicochemical Data (Constant)”
ChemRTP Sample Location : Click ChemRTP Sample > Click a Compound Image

Code# Data Name Determined by* Example & Samples
PC1 Absolute Entropy of Ideal Gas at 298.15 K and 1 bar QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC2 Acentric Factor QSQN, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC3 Critical Compressibility Factor QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC4 Critical Pressure QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC5 Critical Temperature QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC6 Critical Volume QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC7 Dipole Moment Quantum Chemistry QM Example Mol-In Sample
PC8 Electron Affinity QSQN QSQN Example Mol-In Sample
PC9 Enthalpy (Heat) of Formation for Ideal Gas at 298.15 K QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC10 Enthalpy (Heat) of Fusion at Melting Point** QSQN, Joback2 QSQN Example Mol-In Sample
PC11 Flash Point QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC12 Gibbs Energy of Formation for Ideal Gas at 298.15 K and 1 bar QSQN, Joback2, Gani1 QSQN Example Mol-In Sample
PC13 Heat (Enthalpy) of Vaporization at 298.15 K QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC14 Heat (Enthalpy) of Vaporization at Normal Boiling Point QSQN, Joback2, QN QSQN Example Mol-In Sample ChemRTP Sample
PC15 Ionization Potential QSQN QSQN Example Mol-In Sample
PC16 Liquid Density at Normal Boiling Point QSQN QSQN Example Mol-In Sample ChemRTP Sample
PC17 Liquid Molar Volume at 298.15 K QSQN, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC18 Lower Flammability Limit Temperature QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC19 Lower Flammability Limit Volume Percent QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC20 Magnetic Susceptibility QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC21 Net Standard State Enthalpy (Heat) of Combustion at 298.15 K*** QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC22 Normal Boiling Point QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC23 Parachor QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC24 Polarizability QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC25 Radius of Gyration Quantum Chemistry Mol-In Sample
PC26 Refractive Index QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC27 Solubility Parameter at 298.15 K QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC28 Standard State Absolute Entropy at 298.15 K and 1 bar QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC29 Standard State Enthalpy (Heat) of Formation at 298.15 K and 1 bar QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC30 Standard State Gibbs Energy of Formation at 298.15 K and 1 bar QSQN QSQN Example Mol-In Sample
PC31 Upper Flammability Limit Temperature QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC32 Upper Flammability Limit Volume Percent QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC33 van der Waals Area Quantum Chemistry Mol-In Sample
PC34 van der Waals Reduced Volume Quantum Chemistry Mol-In Sample
*QN data are originated from ChemRTP, and the rest of the data are from Mol-Instincts database.
**Available only for the chemical compounds consisting of C, H, N, O, and S atoms.
*** Available only for the chemical compounds consisting of C, H, N, O, S, F, Cl, Br, and I atoms.
1 Constantinou, L.; Gani, R. A New Group Contribution Method for the Estimation of Properties of Pure Compounds. AIChE J. 1994, 40, 1697–1710.
2 Joback, K.G.; Reid, R.C. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Commun. 1987, 57, 233-243.

Temperature Dependent Thermo-Physicochemical, Thermodynamic, and Transport Properties (11)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Physicochemical Data (Temp. Dependent)”

Code# Data Name Determined by* Example & Samples
PT1 Heat Capacity of Ideal Gas QSQN, Joback1 QSQN Example Mol-In Sample
PT2 Heat Capacity of Liquid QSQN, Bondi2 QSQN Example Mol-In Sample
PT3 Heat of Vaporization QSQN, Watson3 QSQN Example Mol-In Sample
PT4 Liquid Density QSQN, Rackett4, Gunn-Yamada5 QSQN Example Mol-In Sample
PT5 Second Virial Coefficient QSQN, Mccann6 QSQN Example Mol-In Sample
PT6 Surface Tension QSQN, Brock-Bird7, Miller8 QSQN Example Mol-In Sample
PT7 Thermal Conductivity of Gas QSQN, Misic-Thodos9, Mod-Eucken10 QSQN Example Mol-In Sample
PT8 Thermal Conductivity of Liquid QSQN, Sato-Riedel11 QSQN Example Mol-In Sample
PT9 Vapor Pressure of Liquid QSQN, Riedel12 QSQN Example Mol-In Sample
PT10 Viscosity of Gas QSQN, Reichenberg13 QSQN Example Mol-In Sample
PT11 Viscosity of Liquid QSQN, Letsou-Stiel14, Joback1, Orrick-Erbar15 QSQN Example Mol-In Sample
*From Mol-Instincts database.
1 Joback, K.G.; Reid, R.C. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Commun. 1987, 57, 233-243.
2 Bondi, A. Estimation of Heat Capacity of Liquids. Ind. Eng. Chem. Fundamen. 1966, 5, 442-449.
3 Watson, K. M. Thermodynamics of the liquid state, Ind. Eng. Chem. 1943, 35, 398-406.
4 Rackett, H. G. Equation of state for saturated liquids, J. Chem. Eng. Data, 1970, 15, 514-517.
5 Gunn, R. D.; Yamada, T. A corresponding states correlation of saturated liquid volumes. AIChE J. 1971, 17, 1341-1345.
6 McCann, D. W.; Danner R. P. Prediction of Second Virial Coefficients of Organic Compounds by a Group Contribution Method, Ind. Eng. Chem. Process Des. Dev. 1984, 23. 529-533.
7 Brock, J. R.; Bird, R. B. Surface Tension and the Principle of Corresponding States, AIChE J. 1955, 1, 174-177.
8 Miller, D. G.; Thodos, G. Correspondence. Reduced Frost-Kalkwarf Vapor Pressure Equation, Ind. Eng. Chem. Fundamen. 1963, 2, 78-80.
9 Misic, D.; Thodos, G. Atmospheric Thermal Conductivities of Gases of Simple Molecular Structure, J. Chem. Eng. Data, 1963, 8, 540-544.
10 Poling, B. E.; Prausnitz, J. M.; O’Connell, J. P. The Properties of Gases and Liquids, 5th Ed., New York, McGraw Hill, 2001; pp10.3.
11 Reid, R.C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids, 4th ed., New York, McGraw-Hill, 1987.
12 Poling, B. E.; Prausnitz, J. M.; O’Connell, J. P. The Properties of Gases and Liquids, 5th Ed., New York, McGraw Hill, 2001; pp 7.9.
13 Reichenberg, D. AIChE J. 1973, 19, 854.; Reichenberg, D. AIChE J. 1975, 21, 181.
14 Letsou, A.; Stiel, L. I. Viscosity of saturated nonpolar liquids at elevated pressures. AIChE J. 1973, 19, 409-411.
15 Reid, R.C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids, 4th ed., New York, McGraw-Hill, 1987; pp 456.

Pharmaceutical Properties (13)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Pharmaceutical Data”
ChemRTP Sample Location : Click ChemRTP Sample > Click a Compound Image > View Data

Code# Data Name Determined by* *Samples
PP1 Activity Score for GPCR Ligands Bayesian Statistics Based Mol-In Sample
PP2 Activity Score for Ion Channel Modulators Bayesian Statistics Based Mol-In Sample
PP3 Activity Score for Kinase Inhibitors Bayesian Statistics Based Mol-In Sample
PP4 Activity Score for Nuclear Receptor Ligands Bayesian Statistics Based Mol-In Sample
PP5 Drug-Likeness Definition Mol-In Sample
PP6 Ghose-Crippen Molar Refractivity Definition Mol-In Sample
PP7 Ghose-Crippen Octanol-Water Partition Coeff. (logP) Definition Mol-In Sample
PP8 Lipinski Alert Index Definition Mol-In Sample
PP9 LogP (Octanol-Water Partition Coefficient) QSQN Mol-In Sample
PP10 LogS (Water Solubility) QSQN,QN Mol-In Sample ChemRTP Sample
PP11 Moriguchi Octanol-Water Partition Coeff. (logP) Definition Mol-In Sample
PP12 Number of Acceptor Atoms for H-bonds (N,O) Definition Mol-In Sample
PP13 Number of Donor Atoms for H-bonds (N,O) Definition Mol-In Sample
*QN data are originated from ChemRTP, and the rest of the data are from Mol-Instincts database.

IK-Cape (IKC) File for Process Simulation Software, e.g., AspenPlus (Downloadable)

If the built-in property database of your process simulation software does not contain the chemical compound(s) you need, simply load this IK-CAPE file into your software and continue working. You can obtain IK-CAPE file by downloading it from Mol-Instincts website after subscription or request delivery service.

Code# for Deep Data Delivery Service: ICF0

IK-Cape File Sample Download Location: Click Mol-In Sample > “View Our Data” > “Save Data as IKC” button located at the right side of the 2D image for the chemical compound

(IMPORTANT) Note for All IK-Cape file users: By using the sample IK-Cape files available in Mol-In Sample, please test and verify if the IK-Cape file provided from us is working properly with your software before order.

Spectra Data

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Spectra Data”
Code# Data Name Determined by* Samples
S1 IR (Infrared) Spectra Quantum Chemistry Mol-In Sample
S2 Downloadable IR (Infrared) JDX file Quantum Chemistry Mol-In Sample
S3 NMR (Nuclear Magnetic Resonance) Spectra Quantum Chemistry Mol-In Sample
S4 VCD (Vibrational Circular Dichroism) Spectra Quantum Chemistry Mol-In Sample
*From Mol-Instincts database.

Quantum Data

Quantum Chemical Computation Data (60)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Quantum Chemical Computation Data”

Code# Data Name Determined by* Samples
QC1 Number of Atoms Quantum Chemistry Mol-In Sample
QC2 Charge Quantum Chemistry Mol-In Sample
QC3 Spin Multiplicity Quantum Chemistry Mol-In Sample
QC4 Number of Electrons Quantum Chemistry Mol-In Sample
QC5 Number of Alpha Electrons Quantum Chemistry Mol-In Sample
QC6 Number of Beta Electrons Quantum Chemistry Mol-In Sample
QC7 Number of Basis Functions Quantum Chemistry Mol-In Sample
QC8 Number of Contracted Shells Quantum Chemistry Mol-In Sample
QC9 Highest Angular Momentum Quantum Chemistry Mol-In Sample
QC10 Largest Degree of Contraction Quantum Chemistry Mol-In Sample
QC11 number of primitive shells Quantum Chemistry Mol-In Sample
QC12 Virial Ratio Quantum Chemistry Mol-In Sample
QC13 Total Energy Quantum Chemistry Mol-In Sample
QC14 Atomic Numbers Quantum Chemistry Mol-In Sample
QC15 Nuclear Charges Quantum Chemistry Mol-In Sample
QC16 Cartesian Coordinate Quantum Chemistry Mol-In Sample
QC17 Cartesian Gradient Quantum Chemistry Mol-In Sample
QC18 Cartesian Force Constants Quantum Chemistry Mol-In Sample
QC19 Dipole Moment Quantum Chemistry Mol-In Sample
QC20 Mulliken Charges Quantum Chemistry Mol-In Sample
QC21 Integer Atom Types Quantum Chemistry Available upon request
QC22 MM (Molecular Mechanics) Charges Quantum Chemistry Available upon request
QC23 Integer Atomic Weights Quantum Chemistry Available upon request
QC24 Real Atomic Weights Quantum Chemistry Available upon request
QC25 Atom Residue Info Quantum Chemistry Available upon request
QC26 Atom Fragment Info Quantum Chemistry Available upon request
QC27 Atom Residue Num Quantum Chemistry Available upon request
QC28 Nuclear Spins Quantum Chemistry Available upon request
QC29 Nuclear ZEFF (Effective Charge) Quantum Chemistry Available upon request
QC30 Nuclear QMom (Quadrupole Moment) Quantum Chemistry Available upon request
QC31 Nuclear GFac (Magnetic Moment) Quantum Chemistry Available upon request
QC32 MicOpt Quantum Chemistry Available upon request
QC33 Constraint Structure Quantum Chemistry Available upon request
QC34 ONIOM Charges Quantum Chemistry Available upon request
QC35 ONIOM Spin Multiplicities Quantum Chemistry Available upon request
QC36 Atom Layers Quantum Chemistry Available upon request
QC37 Atom Modifiers Quantum Chemistry Available upon request
QC38 Integer Atom Modified Types Quantum Chemistry Available upon request
QC39 Link Atoms Quantum Chemistry Available upon request
QC40 Atom Modified MM (Molecular Mechanics) Charges Quantum Chemistry Available upon request
QC41 Link Distances Quantum Chemistry Available upon request
QC42 NBond (Formal Number of Bonds) Quantum Chemistry Available upon request
QC43 IBond Connectivity Information (Integer) Quantum Chemistry Available upon request
QC44 RBond Connectivity Information (Real) Quantum Chemistry Available upon request
QC45 Shell Types Quantum Chemistry Available upon request
QC46 Number of Primitives Per Shell Quantum Chemistry Available upon request
QC47 Shell to Atom Map Quantum Chemistry Available upon request
QC48 Primitive Exponents Quantum Chemistry Available upon request
QC49 Contraction Coefficients Quantum Chemistry Available upon request
QC50 Contraction Coefficients for P Portion of S=P Shells Quantum Chemistry Available upon request
QC51 Coordinates of Each Shell Quantum Chemistry Available upon request
QC52 Alpha Orbital Energies Quantum Chemistry Available upon request
QC53 Beta Orbital Energies Quantum Chemistry Available upon request
QC54 NMR Shielding Quantum Chemistry Available upon request
QC55 Spin-Rotation Tensors Quantum Chemistry Available upon request
QC56 QEq (Charge Equilibration) Coupling Tensors Quantum Chemistry Available upon request
QC57 Optimization Point: 1 Results for Each Geometry Quantum Chemistry Available upon request
QC58 Optimization Point: 1 Geometries Quantum Chemistry Available upon request
QC59 Optimization Point: 1 Gradient at Each Geometry Quantum Chemistry Available upon request
QC60 Optimization Number of Geometries Quantum Chemistry Available upon request
*From Mol-Instincts database.

3D Visualization, Animation & Analysis (11)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “3D Visualization, Animation & Analysis”

Code# Data Name Determined by* Samples
QP1 Optimized 3D Structure Data Quantum Chemistry Mol-In Sample
QP2 Optimized 3D Structure Image Quantum Chemistry Mol-In Sample
QP3 Optimized 3D Structure Interactive Visualization Quantum Chemistry Mol-In Sample
QP4 Optimized 3D Structure Bond Length and Bond Angle Measurement Quantum Chemistry Mol-In Sample
QP5 Vibrational Frequency Data Quantum Chemistry Mol-In Sample
QP6 Vibrational Frequency 3D Image Quantum Chemistry Mol-In Sample
QP7 Vibrational Frequency Interactive Visualization Quantum Chemistry Mol-In Sample
QP8 Vibrational Frequency 3D Animation Quantum Chemistry Mol-In Sample
QP9 Molecular Orbitals 2D Image Quantum Chemistry Mol-In Sample
QP10 Molecular Orbitals 3D Image Quantum Chemistry Mol-In Sample
QP11 Molecular Orbitals Interactive Visualization Quantum Chemistry Mol-In Sample
*From Mol-Instincts database.

Quantum Chemical Descriptors (156)

Mol-Instincts Sample Location : Click Mol-In Sample > “Molecular Descriptor” > “23. Quantum Chemical”

Code# Data Name Determined by* Samples
QD1 No. of Occupied Electronic Levels Quantum Chemistry Mol-In Sample
QD2 No. of Occupied Electronic Levels / No. of Atoms Quantum Chemistry Mol-In Sample
QD3 HOMO-1 Energy Quantum Chemistry Mol-In Sample
QD4 HOMO Energy Quantum Chemistry Mol-In Sample
QD5 LUMO Energy Quantum Chemistry Mol-In Sample
QD6 LUMO+1 Energy Quantum Chemistry Mol-In Sample
QD7 HOMO - LUMO Energy Gap Quantum Chemistry Mol-In Sample
QD8 Min Nucleophilic Reactivity Index (S) Quantum Chemistry Mol-In Sample
QD9 Max Nucleophilic Reactivity Index (S) Quantum Chemistry Mol-In Sample
QD10 Average Nucleophilic Reactivity Index (S) Quantum Chemistry Mol-In Sample
QD11 Min Nucleophilic Reactivity Index (N) Quantum Chemistry Mol-In Sample
QD12 Max Nucleophilic Reactivity Index (N) Quantum Chemistry Mol-In Sample
QD13 Average Nucleophilic Reactivity Index (N) Quantum Chemistry Mol-In Sample
QD14 Min Nucleophilic Reactivity Index (C) Quantum Chemistry Mol-In Sample
QD15 Max Nucleophilic Reactivity Index (C) Quantum Chemistry Mol-In Sample
QD16 Average Nucleophilic Reactivity Index (C) Quantum Chemistry Mol-In Sample
QD17 Min Nucleophilic Reactivity Index (O) Quantum Chemistry Mol-In Sample
QD18 Max Nucleophilic Reactivity Index (O) Quantum Chemistry Mol-In Sample
QD19 Average Nucleophilic Reactivity Index (O) Quantum Chemistry Mol-In Sample
QD20 Min Electrophilic Reactivity Index (S) Quantum Chemistry Mol-In Sample
QD21 Max Electrophilic Reactivity Index (S) Quantum Chemistry Mol-In Sample
QD22 Average Electrophilic Reactivity Index (S) Quantum Chemistry Mol-In Sample
QD23 Min Electrophilic Reactivity Index (N) Quantum Chemistry Mol-In Sample
QD24 Max Electrophilic Reactivity Index (N) Quantum Chemistry Mol-In Sample
QD25 Average Electrophilic Reactivity Index (N) Quantum Chemistry Mol-In Sample
QD26 Min Electrophilic Reactivity Index (C) Quantum Chemistry Mol-In Sample
QD27 Max Electrophilic Reactivity Index (C) Quantum Chemistry Mol-In Sample
QD28 Average Electrophilic Reactivity Index (C) Quantum Chemistry Mol-In Sample
QD29 Min Electrophilic Reactivity Index (O) Quantum Chemistry Mol-In Sample
QD30 Max Electrophilic Reactivity Index (O) Quantum Chemistry Mol-In Sample
QD31 Average Electrophilic Reactivity Index (O) Quantum Chemistry Mol-In Sample
QD32 Min 1-Electron Reactivity Index (S) Quantum Chemistry Mol-In Sample
QD33 Max 1-Electron Reactivity Index (S) Quantum Chemistry Mol-In Sample
QD34 Average 1-Electron Reactivity Index (S) Quantum Chemistry Mol-In Sample
QD35 Min 1-Electron Reactivity Index (N) Quantum Chemistry Mol-In Sample
QD36 Max 1-Electron Reactivity Index (N) Quantum Chemistry Mol-In Sample
QD37 Average 1-Electron Reactivity Index (N) Quantum Chemistry Mol-In Sample
QD38 Min 1-Electron Reactivity Index (C) Quantum Chemistry Mol-In Sample
QD39 Max 1-Electron Reactivity Index (C) Quantum Chemistry Mol-In Sample
QD40 Average 1-Electron Reactivity Index (C) Quantum Chemistry Mol-In Sample
QD41 Min 1-Electron Reactivity Index (O) Quantum Chemistry Mol-In Sample
QD42 Max 1-Electron Reactivity Index (O) Quantum Chemistry Mol-In Sample
QD43 Average 1-Electron Reactivity Index (O) Quantum Chemistry Mol-In Sample
QD44 Max Net Atomic Charge (S) Quantum Chemistry Mol-In Sample
QD45 Min Net Atomic Charge (S) Quantum Chemistry Mol-In Sample
QD46 Max Net Atomic Charge (N) Quantum Chemistry Mol-In Sample
QD47 Min Net Atomic Charge (N) Quantum Chemistry Mol-In Sample
QD48 Max Net Atomic Charge (C) Quantum Chemistry Mol-In Sample
QD49 Min Net Atomic Charge (C) Quantum Chemistry Mol-In Sample
QD50 Max Net Atomic Charge (O) Quantum Chemistry Mol-In Sample
QD51 Min Net Atomic Charge (O) Quantum Chemistry Mol-In Sample
QD52 Max Net Atomic Charge (H) Quantum Chemistry Mol-In Sample
QD53 Min Net Atomic Charge (H) Quantum Chemistry Mol-In Sample
QD54 Max Net Atomic Charge Quantum Chemistry Mol-In Sample
QD55 Min Net Atomic Charge Quantum Chemistry Mol-In Sample
QD56 Total Molecular Dipole Quantum Chemistry Mol-In Sample
QD57 Total Point Charge Comp. (Molecular Dipole) Quantum Chemistry Mol-In Sample
QD58 Total Hybridization Comp. (Molecular Dipole) Quantum Chemistry Mol-In Sample
QD59 Image of The Onsager-Kirkwood Solvation Energy Quantum Chemistry Mol-In Sample
QD60 Total Molecular Surface Area Quantum Chemistry Mol-In Sample
QD61 Partial Positive Surface Area Quantum Chemistry Mol-In Sample
QD62 Partial Negative Surface Area Quantum Chemistry Mol-In Sample
QD63 Difference in Charged Partial Surface Areas (PPSA1-PNSA1) Quantum Chemistry Mol-In Sample
QD64 Fractional Partial Positive Surface Area (PPSA-1/TMSA) Quantum Chemistry Mol-In Sample
QD65 Fractional Partial Negative Surface Area (PNSA-1/TMSA) Quantum Chemistry Mol-In Sample
QD66 Weighted Partial Positive Surface Area (PPSA1*TMSA/1000) Quantum Chemistry Mol-In Sample
QD67 Weighted Partial Negative Surface Area (PNSA1*TMSA/1000) Quantum Chemistry Mol-In Sample
QD68 Total Charge Weighted Partial Positive Surface Area Quantum Chemistry Mol-In Sample
QD69 Total Charge Weighted Partial Negative Surface Area Quantum Chemistry Mol-In Sample
QD70 Difference in Charged Partial Surface Areas (PPSA2-PNSA2) Quantum Chemistry Mol-In Sample
QD71 Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA) Quantum Chemistry Mol-In Sample
QD72 Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA) Quantum Chemistry Mol-In Sample
QD73 Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000) Quantum Chemistry Mol-In Sample
QD74 Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000) Quantum Chemistry Mol-In Sample
QD75 Atomic Charge Weighted Partial Positive Surface Area Quantum Chemistry Mol-In Sample
QD76 Atomic Charge Weighted Partial Negative Surface Area Quantum Chemistry Mol-In Sample
QD77 Difference in Charged Partial Surface Areas (PPSA3-PNSA3) Quantum Chemistry Mol-In Sample
QD78 Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA) Quantum Chemistry Mol-In Sample
QD79 Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA) Quantum Chemistry Mol-In Sample
QD80 Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000) Quantum Chemistry Mol-In Sample
QD81 Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000) Quantum Chemistry Mol-In Sample
QD82 Relative Positive Charge (Most Positive Charge / Total Positive Charge) Quantum Chemistry Mol-In Sample
QD83 Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG) Quantum Chemistry Mol-In Sample
QD84 Relative Negative Charge (Most Negative Charge / Total Positive Charge) Quantum Chemistry Mol-In Sample
QD85 Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG) Quantum Chemistry Mol-In Sample
QD86 H-Donors Surface Area Quantum Chemistry Mol-In Sample
QD87 Fractional H-Donors Surface Area (HDSA/TMSA) Quantum Chemistry Mol-In Sample
QD88 H-Acceptors Surface Area Quantum Chemistry Mol-In Sample
QD89 Fractional H-Acceptors Surface Area (HASA/TMSA) Quantum Chemistry Mol-In Sample
QD90 H-Bonding Surface Area Quantum Chemistry Mol-In Sample
QD91 Fractional H-Bonding Surface Area (HBSA/TMSA) Quantum Chemistry Mol-In Sample
QD92 H-Donors Charged Surface Area Quantum Chemistry Mol-In Sample
QD93 Fractional H-Donors Charged Surface Area (HDCA/TMSA) Quantum Chemistry Mol-In Sample
QD94 H-Acceptors Charged Surface Area Quantum Chemistry Mol-In Sample
QD95 Fractional H-Acceptors Charged Surface Area (HACA/TMSA) Quantum Chemistry Mol-In Sample
QD96 H-Bonding Charged Surface Area Quantum Chemistry Mol-In Sample
QD97 Fractional H-Bonding Charged Surface Area (HBCA/TMSA) Quantum Chemistry Mol-In Sample
QD98 Min(N_H-Acceptor, N_H-Donor) Quantum Chemistry Mol-In Sample
QD99 Count Of H-Acceptor Sites Quantum Chemistry Mol-In Sample
QD100 Count Of H-Donor Sites Quantum Chemistry Mol-In Sample
QD101 HA Dependent H-Donors Surface Area-1 Quantum Chemistry Mol-In Sample
QD102 HA Dependent H-Donors Surface Area-1/TMSA Quantum Chemistry Mol-In Sample
QD103 HA Dependent H-Donors Surface Area-2 Quantum Chemistry Mol-In Sample
QD104 HA Dependent H-Donors Surface Area-2/TMSA Quantum Chemistry Mol-In Sample
QD105 HA Dependent H-Donors Surface Area-2/Sqrt(TMSA) Quantum Chemistry Mol-In Sample
QD106 HA Dependent H-Donors Charged Surface Area-1 Quantum Chemistry Mol-In Sample
QD107 HA Dependent H-Donors Charged Surface Area-1/TMSA Quantum Chemistry Mol-In Sample
QD108 HA Dependent H-Donors Charged Surface Area-2 Quantum Chemistry Mol-In Sample
QD109 HA Dependent H-Donors Charged Surface Area-2/TMSA Quantum Chemistry Mol-In Sample
QD110 HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA) Quantum Chemistry Mol-In Sample
QD111 H-Acceptors Surface Area-1 Quantum Chemistry Mol-In Sample
QD112 H-Acceptors Surface Area-1/TMSA Quantum Chemistry Mol-In Sample
QD113 H-Acceptors Surface Area-2 Quantum Chemistry Mol-In Sample
QD114 H-Acceptors Surface Area-2/TMSA Quantum Chemistry Mol-In Sample
QD115 H-Acceptors Surface Area-2/Sqrt(TMSA) Quantum Chemistry Mol-In Sample
QD116 H-Acceptors Charged Surface Area-1 Quantum Chemistry Mol-In Sample
QD117 H-Acceptors Charged Surface Area-1/TMSA Quantum Chemistry Mol-In Sample
QD118 H-Acceptors Charged Surface Area-2 Quantum Chemistry Mol-In Sample
QD119 H-Acceptors Charged Surface Area-2/TMSA Quantum Chemistry Mol-In Sample
QD120 H-Acceptors Charged Surface Area-2/Sqrt(TMSA) Quantum Chemistry Mol-In Sample
QD121 Min Atomic Orbital Electronic Population Quantum Chemistry Mol-In Sample
QD122 Max Atomic Orbital Electronic Population Quantum Chemistry Mol-In Sample
QD123 Max Bond Order (Sigma-Sigma) Quantum Chemistry Mol-In Sample
QD124 Max Bond Order (Pi-Pi) Quantum Chemistry Mol-In Sample
QD125 Max Bond Order (Sigma-Pi) Quantum Chemistry Mol-In Sample
QD126 Min Valency (S) Quantum Chemistry Mol-In Sample
QD127 Max Valency (S) Quantum Chemistry Mol-In Sample
QD128 Average Valency (S) Quantum Chemistry Mol-In Sample
QD129 Min (>0.1) Bond Order (S) Quantum Chemistry Mol-In Sample
QD130 Max Bond Order (S) Quantum Chemistry Mol-In Sample
QD131 Average Bond Order (S) Quantum Chemistry Mol-In Sample
QD132 Min Valency (N) Quantum Chemistry Mol-In Sample
QD133 Max Valency (N) Quantum Chemistry Mol-In Sample
QD134 Average Valency (N) Quantum Chemistry Mol-In Sample
QD135 Min (>0.1) Bond Order (N) Quantum Chemistry Mol-In Sample
QD136 Max Bond Order (N) Quantum Chemistry Mol-In Sample
QD137 Average Bond Order (N) Quantum Chemistry Mol-In Sample
QD138 Min Valency (C) Quantum Chemistry Mol-In Sample
QD139 Max Valency (C) Quantum Chemistry Mol-In Sample
QD140 Average Valency (C) Quantum Chemistry Mol-In Sample
QD141 Min (>0.1) Bond Order (C) Quantum Chemistry Mol-In Sample
QD142 Max Bond Order (C) Quantum Chemistry Mol-In Sample
QD143 Average Bond Order (C) Quantum Chemistry Mol-In Sample
QD144 Min Valency (O) Quantum Chemistry Mol-In Sample
QD145 Max Valency (O) Quantum Chemistry Mol-In Sample
QD146 Average Valency (O) Quantum Chemistry Mol-In Sample
QD147 Min (>0.1) Bond Order (O) Quantum Chemistry Mol-In Sample
QD148 Max Bond Order (O) Quantum Chemistry Mol-In Sample
QD149 Average Bond Order (O) Quantum Chemistry Mol-In Sample
QD150 Min Valency (H) Quantum Chemistry Mol-In Sample
QD151 Max Valency (H) Quantum Chemistry Mol-In Sample
QD152 Average Valency (H) Quantum Chemistry Mol-In Sample
QD153 Min (>0.1) Bond Order (H) Quantum Chemistry Mol-In Sample
QD154 Max Bond Order (H) Quantum Chemistry Mol-In Sample
QD155 Average Bond Order (H) Quantum Chemistry Mol-In Sample
QD156 Full Molecular Orbitals Energies (HOMO, HOMO-1, HOMO-2…, LUMO, LUMO+1, LUMO+2…, etc.) Quantum Chemistry Available upon request
*From Mol-Instincts database.

Electrostatic Descriptors (65)

Mol-Instincts Sample Location : Click Mol-In Sample > “Molecular Descriptor” > “24. Electrostatic”

Code# Data Name Determined by* Samples
QE1 Max Partial Charge (S) Quantum Chemistry Mol-In Sample
QE2 Min Partial Charge (S) Quantum Chemistry Mol-In Sample
QE3 Max Partial Charge (C) Quantum Chemistry Mol-In Sample
QE4 Min Partial Charge (C) Quantum Chemistry Mol-In Sample
QE5 Max Partial Charge (N) Quantum Chemistry Mol-In Sample
QE6 Min Partial Charge (N) Quantum Chemistry Mol-In Sample
QE7 Max Partial Charge (O) Quantum Chemistry Mol-In Sample
QE8 Min Partial Charge (O) Quantum Chemistry Mol-In Sample
QE9 Max Partial Charge (H) Quantum Chemistry Mol-In Sample
QE10 Min Partial Charge (H) Quantum Chemistry Mol-In Sample
QE11 Max Partial Charge Quantum Chemistry Mol-In Sample
QE12 Min Partial Charge Quantum Chemistry Mol-In Sample
QE13 Polarity Parameter Quantum Chemistry Mol-In Sample
QE14 Polarity Parameter/Square Distance Quantum Chemistry Mol-In Sample
QE15 Topographic Electronic Index (All Pairs) Quantum Chemistry Mol-In Sample
QE16 Topographic Electronic Index (All Bonds) Quantum Chemistry Mol-In Sample
QE17 Total Molecular Surface Area Quantum Chemistry Mol-In Sample
QE18 Partial Positive Surface Area Quantum Chemistry Mol-In Sample
QE19 Partial Negative Surface Area Quantum Chemistry Mol-In Sample
QE20 Difference in Charged Partial Surface Areas (PPSA1-PNSA1) Quantum Chemistry Mol-In Sample
QE21 Fractional Partial Positive Surface Area (PPSA-1/TMSA) Quantum Chemistry Mol-In Sample
QE22 Fractional Partial Negative Surface Area (PNSA-1/TMSA) Quantum Chemistry Mol-In Sample
QE23 Weighted Partial Positive Surface Area (PPSA1*TMSA/1000) Quantum Chemistry Mol-In Sample
QE24 Weighted Partial Negative Surface Area (PNSA1*TMSA/1000) Quantum Chemistry Mol-In Sample
QE25 Total Charge Weighted Partial Positive Surface Area Quantum Chemistry Mol-In Sample
QE26 Total Charge Weighted Partial Negative Surface Area Quantum Chemistry Mol-In Sample
QE27 Difference In Charged Partial Surface Areas (PPSA2-PNSA2) Quantum Chemistry Mol-In Sample
QE28 Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA) Quantum Chemistry Mol-In Sample
QE29 Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA) Quantum Chemistry Mol-In Sample
QE30 Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000) Quantum Chemistry Mol-In Sample
QE31 Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000) Quantum Chemistry Mol-In Sample
QE32 Atomic Charge Weighted Partial Positive Surface Area Quantum Chemistry Mol-In Sample
QE33 Atomic Charge Weighted Partial Negative Surface Area Quantum Chemistry Mol-In Sample
QE34 Difference in Charged Partial Surface Areas (PPSA3-PNSA3) Quantum Chemistry Mol-In Sample
QE35 Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA) Quantum Chemistry Mol-In Sample
QE36 Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA) Quantum Chemistry Mol-In Sample
QE37 Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000) Quantum Chemistry Mol-In Sample
QE38 Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000) Quantum Chemistry Mol-In Sample
QE39 Relative Positive Charge (Most Positive Charge / Total Positive Charge) Quantum Chemistry Mol-In Sample
QE40 Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG) Quantum Chemistry Mol-In Sample
QE41 Relative Negative Charge (Most Negative Charge / Total Positive Charge) Quantum Chemistry Mol-In Sample
QE42 Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG) Quantum Chemistry Mol-In Sample
QE43 Min(N_H-Acceptor, N_H-Donor) Quantum Chemistry Mol-In Sample
QE44 Count of H-Acceptor Sites Quantum Chemistry Mol-In Sample
QE45 Count of H-Donor Sites Quantum Chemistry Mol-In Sample
QE46 HA Dependent H-Donors Surface Area-1 Quantum Chemistry Mol-In Sample
QE47 HA Dependent H-Donors Surface Area-1/TMSA Quantum Chemistry Mol-In Sample
QE48 HA Dependent H-Donors Surface Area-2 Quantum Chemistry Mol-In Sample
QE49 HA Dependent H-Donors Surface Area-2/TMSA Quantum Chemistry Mol-In Sample
QE50 HA Dependent H-Donors Surface Area-2/Sqrt(TMSA) Quantum Chemistry Mol-In Sample
QE51 HA Dependent H-Donors Charged Surface Area-1 Quantum Chemistry Mol-In Sample
QE52 HA Dependent H-Donors Charged Surface Area-1/TMSA Quantum Chemistry Mol-In Sample
QE53 HA Dependent H-Donors Charged Surface Area-2 Quantum Chemistry Mol-In Sample
QE54 HA Dependent H-Donors Charged Surface Area-2/TMSA Quantum Chemistry Mol-In Sample
QE55 HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA) Quantum Chemistry Mol-In Sample
QE56 H-Acceptors Surface Area-1 Quantum Chemistry Mol-In Sample
QE57 H-Acceptors Surface Area-1/TMSA Quantum Chemistry Mol-In Sample
QE58 H-Acceptors Surface Area-2 Quantum Chemistry Mol-In Sample
QE59 H-Acceptors Surface Area-2/TMSA Quantum Chemistry Mol-In Sample
QE60 H-Acceptors Surface Area-2/Sqrt(TMSA) Quantum Chemistry Mol-In Sample
QE61 H-Acceptors Charged Surface Area-1 Quantum Chemistry Mol-In Sample
QE62 H-Acceptors Charged Surface Area-1/TMSA Quantum Chemistry Mol-In Sample
QE63 H-Acceptors Charged Surface Area-2 Quantum Chemistry Mol-In Sample
QE64 H-Acceptors Charged Surface Area-2/TMSA Quantum Chemistry Mol-In Sample
QE65 H-Acceptors Charged Surface Area-2/Sqrt(TMSA) Quantum Chemistry Mol-In Sample
*From Mol-Instincts database.

Molecular Descriptor Data

Constitutional Descriptors (58)

Mol-Instincts Sample Location : Click Mol-In Sample > “Molecular Descriptor” > “1. Constitutional descriptors”

Code# Data Name Determined by* Samples
MCD1 Number of Atoms Definition Mol-In Sample
MCD2 Relative Number of C Atoms Definition Mol-In Sample
MCD3 Relative Number of H Atoms Definition Mol-In Sample
MCD4 Relative Number of O Atoms Definition Mol-In Sample
MCD5 Relative Number of N Atoms Definition Mol-In Sample
MCD6 Relative Number of S Atoms Definition Mol-In Sample
MCD7 Number of Single Bonds Definition Mol-In Sample
MCD8 Relative Number of Single Bonds Definition Mol-In Sample
MCD9 Relative Number of Double Bonds Definition Mol-In Sample
MCD10 Relative Number of Triple Bonds Definition Mol-In Sample
MCD11 Number of Aromatic Bonds Definition Mol-In Sample
MCD12 Relative Number of Aromatic Bonds Definition Mol-In Sample
MCD13 Relative Number of Rings Definition Mol-In Sample
MCD14 Relative Number of Benzene Rings Definition Mol-In Sample
MCD15 Molecular Weight Definition Mol-In Sample
MCD16 Relative Molecular Weight Definition Mol-In Sample
MCD17 Gravitation Index (All Bonds) Definition Mol-In Sample
MCD18 Gravitation Index (All Pairs) Definition Mol-In Sample
MCD19 Cubic Root of Gravitation Index (All Bonds) Definition Mol-In Sample
MCD20 Cubic Root of Gravitation Index (All Pairs) Definition Mol-In Sample
MCD21 Average Molecular Weight Definition Mol-In Sample
MCD22 Sum of Atomic Van Der Waals Volumes (Scaled on Carbon Atom) Definition Mol-In Sample
MCD23 Sum of Atomic Sanderson Electronegativities (Scaled on Carbon Atom) Definition Mol-In Sample
MCD24 Sum of Atomic Polarizabilities (Scaled on Carbon Atom) Definition Mol-In Sample
MCD25 Sum of Kier-Hall Electrotopological States Definition Mol-In Sample
MCD26 Mean Atomic Van Der Waals Volume (Scaled on Carbon Atom) Definition Mol-In Sample
MCD27 Mean Atomic Sanderson Electronegativity (Scaled on Carbon Atom) Definition Mol-In Sample
MCD28 Mean Atomic Polarizability (Scaled on Carbon Atom) Definition Mol-In Sample
MCD29 Mean Electrotopological State Definition Mol-In Sample
MCD30 Number of Non-H Atoms Definition Mol-In Sample
MCD31 Number of Bonds Definition Mol-In Sample
MCD32 Number of Non-H Bonds Definition Mol-In Sample
MCD33 Number of Multiple Bonds Definition Mol-In Sample
MCD34 Sum of Conventional Bond Orders (H-Depleted) Definition Mol-In Sample
MCD35 Aromatic Ratio Definition Mol-In Sample
MCD36 Number of Rings Definition Mol-In Sample
MCD37 Number of Circuits Definition Mol-In Sample
MCD38 Number of Rotatable Bonds Definition Mol-In Sample
MCD39 Rotatable Bond Fraction Definition Mol-In Sample
MCD40 Number of Double Bonds Definition Mol-In Sample
MCD41 Number of Triple Bonds Definition Mol-In Sample
MCD42 Number of Conjugated Bonds Definition Mol-In Sample
MCD43 Number of Hydrogen Atoms Definition Mol-In Sample
MCD44 Number of Carbon Atoms Definition Mol-In Sample
MCD45 Number of Nitrogen Atoms Definition Mol-In Sample
MCD46 Number of Oxygen Atoms Definition Mol-In Sample
MCD47 Number of Sulfur Atoms Definition Mol-In Sample
MCD48 Number of 3-Membered Rings Definition Mol-In Sample
MCD49 Number of 4-Membered Rings Definition Mol-In Sample
MCD50 Number of 5-Membered Rings Definition Mol-In Sample
MCD51 Number of 6-Membered Rings Definition Mol-In Sample
MCD52 Number of 7-Membered Rings Definition Mol-In Sample
MCD53 Number of 8-Membered Rings Definition Mol-In Sample
MCD54 Number of 9-Membered Rings Definition Mol-In Sample
MCD55 Number of 10-Membered Rings Definition Mol-In Sample
MCD56 Number of 11-Membered Rings Definition Mol-In Sample
MCD57 Number of 12-Membered Rings Definition Mol-In Sample
MCD58 Number of Benzene-Like Rings Definition Mol-In Sample
*From Mol-Instincts database.

Topological Descriptors (114)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “2. Topological descriptors”

Code# Data Name Determined by* Samples
MTD1 Kier Molecular Flexibility Index Definition Mol-In Sample
MTD2 Average Information Content (Order 0) Definition Mol-In Sample
MTD3 Average Information Content (Order 1) Definition Mol-In Sample
MTD4 Average Information Content (Order 2) Definition Mol-In Sample
MTD5 Information Content (Order 0) Definition Mol-In Sample
MTD6 Information Content (Order 1) Definition Mol-In Sample
MTD7 Information Content (Order 2) Definition Mol-In Sample
MTD8 Average Structural Information Content (Order 0) Definition Mol-In Sample
MTD9 Average Structural Information Content (Order 1) Definition Mol-In Sample
MTD10 Average Structural Information Content (Order 2) Definition Mol-In Sample
MTD11 Structural Information Content (Order 0) Definition Mol-In Sample
MTD12 Structural Information Content (Order 1) Definition Mol-In Sample
MTD13 Structural Information Content (Order 2) Definition Mol-In Sample
MTD14 Average Complementary Information Content (Order 0) Definition Mol-In Sample
MTD15 Average Complementary Information Content (Order 1) Definition Mol-In Sample
MTD16 Average Complementary Information Content (Order 2) Definition Mol-In Sample
MTD17 Complementary Information Content (Order 0) Definition Mol-In Sample
MTD18 Complementary Information Content (Order 1) Definition Mol-In Sample
MTD19 Complementary Information Content (Order 2) Definition Mol-In Sample
MTD20 Average Bonding Information Content (Order 0) Definition Mol-In Sample
MTD21 Average Bonding Information Content (Order 1) Definition Mol-In Sample
MTD22 Average Bonding Information Content (Order 2) Definition Mol-In Sample
MTD23 Bonding Information Content (Order 0) Definition Mol-In Sample
MTD24 Bonding Information Content (Order 1) Definition Mol-In Sample
MTD25 Bonding Information Content (Order 2) Definition Mol-In Sample
MTD26 Balaban Index Definition Mol-In Sample
MTD27 First Zagreb Index M1 Definition Mol-In Sample
MTD28 First Zagreb Index by Valence Vertex Degrees Definition Mol-In Sample
MTD29 Second Zagreb Index M2 Definition Mol-In Sample
MTD30 Second Zagreb Index by Valence Vertex Degrees Definition Mol-In Sample
MTD31 Quadratic Index Definition Mol-In Sample
MTD32 Narumi Simple Topological Index (Log S) Definition Mol-In Sample
MTD33 Narumi Harmonic Topological Index (H) Definition Mol-In Sample
MTD34 Narumi Geometric Topological Index (G) Definition Mol-In Sample
MTD35 Total Structure Connectivity Index Definition Mol-In Sample
MTD36 Pogliani Index Definition Mol-In Sample
MTD37 Ramification Index Definition Mol-In Sample
MTD38 Polarity Number Definition Mol-In Sample
MTD39 Log of Product of Row Sums (PRS Index) Definition Mol-In Sample
MTD40 Average Vertex Distance Degree Definition Mol-In Sample
MTD41 Mean Square Distance Index (Balaban) Definition Mol-In Sample
MTD42 Schultz Molecular Topological Index Definition Mol-In Sample
MTD43 Schultz Molecular Topological Index by Valence Vertex Degrees Definition Mol-In Sample
MTD44 Gutman Molecular Topological Index Definition Mol-In Sample
MTD45 Gutman Molecular Topological Index by Valence Vertex Degrees Definition Mol-In Sample
MTD46 Xu Index Definition Mol-In Sample
MTD47 Superpendentic Index Definition Mol-In Sample
MTD48 Wiener W Index Definition Mol-In Sample
MTD49 Mean Wiener Index Definition Mol-In Sample
MTD50 Harary H Index Definition Mol-In Sample
MTD51 Square Reciprocal Distance Sum Index Definition Mol-In Sample
MTD52 Quasi-Wiener Index Definition Mol-In Sample
MTD53 First Mohar Index TI1 Definition Mol-In Sample
MTD54 Second Mohar Index TI2 Definition Mol-In Sample
MTD55 Spanning Tree Number (Log) Definition Mol-In Sample
MTD56 Hyper-Distance-Path Index Definition Mol-In Sample
MTD57 Reciprocal Hyper-Distance-Path Index Definition Mol-In Sample
MTD58 Detour Index Definition Mol-In Sample
MTD59 Hyper-Detour Index Definition Mol-In Sample
MTD60 Reciprocal Hyper-Detour Index Definition Mol-In Sample
MTD61 Distance/Detour Index Definition Mol-In Sample
MTD62 All-Path Wiener Index Definition Mol-In Sample
MTD63 Wiener-Type Index (Barysz Distance Matrix) Definition Mol-In Sample
MTD64 Wiener-Type Index (Mass Weighted Distance Matrix) Definition Mol-In Sample
MTD65 Wiener-Type Index (Van Der Waals Weighted Distantce Matrix) Definition Mol-In Sample
MTD66 Wiener-Type Index (Electronegativity Weighted Distance Matrix) Definition Mol-In Sample
MTD67 Wiener-Type Index (Polarizability Weighted Distance Matrix) Definition Mol-In Sample
MTD68 Balaban Distance Connectivity Index Definition Mol-In Sample
MTD69 Balaban-Type Index (Barysz Distance Matrix) Definition Mol-In Sample
MTD70 Balaban-Type Index (Mass Weighted Distance Matrix) Definition Mol-In Sample
MTD71 Balaban-Type Index (Van Der Waals Weighted Distantce Matrix) Definition Mol-In Sample
MTD72 Balaban-Type Index (Electronegativity Weighted Distance Matrix) Definition Mol-In Sample
MTD73 Balaban-Type Index (Polarizability Weighted Distance Matrix) Definition Mol-In Sample
MTD74 Maximal Electrotopological Negative Variation Definition Mol-In Sample
MTD75 Maximal Electrotopological Positive Variation Definition Mol-In Sample
MTD76 Molecular Electrotopological Variation Definition Mol-In Sample
MTD77 Elctrotopological State Topological Parameter Definition Mol-In Sample
MTD78 Kier Symmetry Index Definition Mol-In Sample
MTD79 Kier Alpha-Modified Shape Index M1 Definition Mol-In Sample
MTD80 Kier Alpha-Modified Shape Index M2 Definition Mol-In Sample
MTD81 Kier Alpha-Modified Shape Index M3 Definition Mol-In Sample
MTD82 Kier Benzene-Likeliness Index Definition Mol-In Sample
MTD83 Path/Walk Shape Index M2 Definition Mol-In Sample
MTD84 Path/Walk Shape Index M3 Definition Mol-In Sample
MTD85 Path/Walk Shape Index M4 Definition Mol-In Sample
MTD86 Path/Walk Shape Index M5 Definition Mol-In Sample
MTD87 2D Petitjean Shape Index Definition Mol-In Sample
MTD88 Eccentric Connectivity Index Definition Mol-In Sample
MTD89 Eccentricity Definition Mol-In Sample
MTD90 Average Eccentricity Definition Mol-In Sample
MTD91 Eccentric Definition Mol-In Sample
MTD92 Mean Distance Degree Deviation Definition Mol-In Sample
MTD93 Unipolarity Definition Mol-In Sample
MTD94 Centralization Definition Mol-In Sample
MTD95 Variation Definition Mol-In Sample
MTD96 Balaban Centric Index Definition Mol-In Sample
MTD97 Lopping Centric Information Index Definition Mol-In Sample
MTD98 Radial Centric Information Index Definition Mol-In Sample
MTD99 Distance/Detour Ring Index (Order 3) Definition Mol-In Sample
MTD100 Distance/Detour Ring Index (Order 4) Definition Mol-In Sample
MTD101 Distance/Detour Ring Index (Order 5) Definition Mol-In Sample
MTD102 Distance/Detour Ring Index (Order 6) Definition Mol-In Sample
MTD103 Distance/Detour Ring Index (Order 7) Definition Mol-In Sample
MTD104 Distance/Detour Ring Index (Order 8) Definition Mol-In Sample
MTD105 Distance/Detour Ring Index (Order 9) Definition Mol-In Sample
MTD106 Distance/Detour Ring Index (Order 10) Definition Mol-In Sample
MTD107 Distance/Detour Ring Index (Order 11) Definition Mol-In Sample
MTD108 Distance/Detour Ring Index (Order 12) Definition Mol-In Sample
MTD109 Sum of Topological Distances Between N..N Definition Mol-In Sample
MTD110 Sum of Topological Distances Between N..O Definition Mol-In Sample
MTD111 Sum of Topological Distances Between N..S Definition Mol-In Sample
MTD112 Sum of Topological Distances Between O..O Definition Mol-In Sample
MTD113 Sum of Topological Distances Between O..S Definition Mol-In Sample
MTD114 Sum of Topological Distances Between S..S Definition Mol-In Sample
*From Mol-Instincts database.

Walk And Path Counts (47)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “3. Walk and path counts”

Code# Data Name Determined by* Samples
MWP1 Molecular Walk Count K1 Definition Mol-In Sample
MWP2 Molecular Walk Count K2 Definition Mol-In Sample
MWP3 Molecular Walk Count K3 Definition Mol-In Sample
MWP4 Molecular Walk Count K4 Definition Mol-In Sample
MWP5 Molecular Walk Count K5 Definition Mol-In Sample
MWP6 Molecular Walk Count K6 Definition Mol-In Sample
MWP7 Molecular Walk Count K7 Definition Mol-In Sample
MWP8 Molecular Walk Count K8 Definition Mol-In Sample
MWP9 Molecular Walk Count K9 Definition Mol-In Sample
MWP10 Molecular Walk Count K10 Definition Mol-In Sample
MWP11 Total Walk Count Definition Mol-In Sample
MWP12 Self-Returning Walk Count K1 Definition Mol-In Sample
MWP13 Self-Returning Walk Count K2 Definition Mol-In Sample
MWP14 Self-Returning Walk Count K3 Definition Mol-In Sample
MWP15 Self-Returning Walk Count K4 Definition Mol-In Sample
MWP16 Self-Returning Walk Count K5 Definition Mol-In Sample
MWP17 Self-Returning Walk Count K6 Definition Mol-In Sample
MWP18 Self-Returning Walk Count K7 Definition Mol-In Sample
MWP19 Self-Returning Walk Count K8 Definition Mol-In Sample
MWP20 Self-Returning Walk Count K9 Definition Mol-In Sample
MWP21 Self-Returning Walk Count K10 Definition Mol-In Sample
MWP22 Molecular Path Count M1 Definition Mol-In Sample
MWP23 Molecular Path Count M2 Definition Mol-In Sample
MWP24 Molecular Path Count M3 Definition Mol-In Sample
MWP25 Molecular Path Count M4 Definition Mol-In Sample
MWP26 Molecular Path Count M5 Definition Mol-In Sample
MWP27 Molecular Path Count M6 Definition Mol-In Sample
MWP28 Molecular Path Count M7 Definition Mol-In Sample
MWP29 Molecular Path Count M8 Definition Mol-In Sample
MWP30 Molecular Path Count M9 Definition Mol-In Sample
MWP31 Molecular Path Count M10 Definition Mol-In Sample
MWP32 Molecular Multiple Path Count M1 Definition Mol-In Sample
MWP33 Molecular Multiple Path Count M2 Definition Mol-In Sample
MWP34 Molecular Multiple Path Count M3 Definition Mol-In Sample
MWP35 Molecular Multiple Path Count M4 Definition Mol-In Sample
MWP36 Molecular Multiple Path Count M5 Definition Mol-In Sample
MWP37 Molecular Multiple Path Count M6 Definition Mol-In Sample
MWP38 Molecular Multiple Path Count M7 Definition Mol-In Sample
MWP39 Molecular Multiple Path Count M8 Definition Mol-In Sample
MWP40 Molecular Multiple Path Count M9 Definition Mol-In Sample
MWP41 Molecular Multiple Path Count M10 Definition Mol-In Sample
MWP42 Total Path Count Definition Mol-In Sample
MWP43 Conventional Bond-Order ID Number Definition Mol-In Sample
MWP44 Ratio of Multiple Path Count Over Path Count Definition Mol-In Sample
MWP45 Difference Between Multiple Path Count and Path Count Definition Mol-In Sample
MWP46 Randic Connectivity ID Number Definition Mol-In Sample
MWP47 Balaban ID Number Definition Mol-In Sample
*From Mol-Instincts database.

Connectivity Indices (33)

Mol-Instincts Sample Location : Click Mol-In Sample > “Molecular Descriptor” > “4. Connectivity indices”

Code# Data Name Determined by* Samples
MCI1 Connectivity Index M0 Definition Mol-In Sample
MCI2 Connectivity Index M1 Definition Mol-In Sample
MCI3 Connectivity Index M2 Definition Mol-In Sample
MCI4 Connectivity Index M3 Definition Mol-In Sample
MCI5 Connectivity Index M4 Definition Mol-In Sample
MCI6 Connectivity Index M5 Definition Mol-In Sample
MCI7 Average Connectivity Index M0 Definition Mol-In Sample
MCI8 Average Connectivity Index M1 Definition Mol-In Sample
MCI9 Average Connectivity Index M2 Definition Mol-In Sample
MCI10 Average Connectivity Index M3 Definition Mol-In Sample
MCI11 Average Connectivity Index M4 Definition Mol-In Sample
MCI12 Average Connectivity Index M5 Definition Mol-In Sample
MCI13 Valence Connectivity Index M0 Definition Mol-In Sample
MCI14 Valence Connectivity Index M1 Definition Mol-In Sample
MCI15 Valence Connectivity Index M2 Definition Mol-In Sample
MCI16 Valence Connectivity Index M3 Definition Mol-In Sample
MCI17 Valence Connectivity Index M4 Definition Mol-In Sample
MCI18 Valence Connectivity Index M5 Definition Mol-In Sample
MCI19 Average Valence Connectivity Index M0 Definition Mol-In Sample
MCI20 Average Valence Connectivity Index M1 Definition Mol-In Sample
MCI21 Average Valence Connectivity Index M2 Definition Mol-In Sample
MCI22 Average Valence Connectivity Index M3 Definition Mol-In Sample
MCI23 Average Valence Connectivity Index M4 Definition Mol-In Sample
MCI24 Average Valence Connectivity Index M5 Definition Mol-In Sample
MCI25 Solvation Connectivity Index M0 Definition Mol-In Sample
MCI26 Solvation Connectivity Index M1 Definition Mol-In Sample
MCI27 Solvation Connectivity Index M2 Definition Mol-In Sample
MCI28 Solvation Connectivity Index M3 Definition Mol-In Sample
MCI29 Solvation Connectivity Index M4 Definition Mol-In Sample
MCI30 Solvation Connectivity Index M5 Definition Mol-In Sample
MCI31 Modified Randic Connectivity Index Definition Mol-In Sample
MCI32 Reciprocal Distance Randic-Type Index Definition Mol-In Sample
MCI33 Reciprocal Distance Squared Randic-Type Index Definition Mol-In Sample
*From Mol-Instincts database.

Information Indices (47)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “5. Information indices”

Code# Data Name Determined by* Samples
MII1 Information Index on Molecular Size Definition Mol-In Sample
MII2 Total Information Index of Atomic Composition Definition Mol-In Sample
MII3 Mean Information Index on Atomic Composition Definition Mol-In Sample
MII4 Mean Information Content on the Distance Equality Definition Mol-In Sample
MII5 Mean Information Content on the Distance Magnitude Definition Mol-In Sample
MII6 Mean Information Content on the Distance Degree Equality Definition Mol-In Sample
MII7 Mean Information Content on the Distance Degree Magnitude Definition Mol-In Sample
MII8 Total Information Content on the Distance Equality Definition Mol-In Sample
MII9 Total Information Content on the Distance Magnitude Definition Mol-In Sample
MII10 Mean Information Content on the Vertex Degree Equality Definition Mol-In Sample
MII11 Mean Information Content on the Vertex Degree Magnitude Definition Mol-In Sample
MII12 Graph Vertex Complexity Index Definition Mol-In Sample
MII13 Graph Distance Complexity Index (Log) Definition Mol-In Sample
MII14 Balaban U Index Definition Mol-In Sample
MII15 Balaban V Index Definition Mol-In Sample
MII16 Balaban X Index Definition Mol-In Sample
MII17 Balaban Y Index Definition Mol-In Sample
MII18 Information Content Index Level0 Definition Mol-In Sample
MII19 Total Information Content Index Level0 Definition Mol-In Sample
MII20 Structural Information Content Level0 Definition Mol-In Sample
MII21 Complementary Information Content Level0 Definition Mol-In Sample
MII22 Bond Information Content Level0 Definition Mol-In Sample
MII23 Information Content Index Level1 Definition Mol-In Sample
MII24 Total Information Content Index Level1 Definition Mol-In Sample
MII25 Structural Information Content Level1 Definition Mol-In Sample
MII26 Complementary Information Content Level1 Definition Mol-In Sample
MII27 Bond Information Content Level1 Definition Mol-In Sample
MII28 Information Content Index Level2 Definition Mol-In Sample
MII29 Total Information Content Index Level2 Definition Mol-In Sample
MII30 Structural Information Content Level2 Definition Mol-In Sample
MII31 Complementary Information Content Level2 Definition Mol-In Sample
MII32 Bond Information Content Level2 Definition Mol-In Sample
MII33 Information Content Index Level3 Definition Mol-In Sample
MII34 Total Information Content Index Level3 Definition Mol-In Sample
MII35 Structural Information Content Level3 Definition Mol-In Sample
MII36 Complementary Information Content Level3 Definition Mol-In Sample
MII37 Bond Information Content Level3 Definition Mol-In Sample
MII38 Information Content Index Level4 Definition Mol-In Sample
MII39 Total Information Content Index Level4 Definition Mol-In Sample
MII40 Structural Information Content Level4 Definition Mol-In Sample
MII41 Complementary Information Content Level4 Definition Mol-In Sample
MII42 Bond Information Content Level4 Definition Mol-In Sample
MII43 Information Content Index Level5 Definition Mol-In Sample
MII44 Total Information Content Index Level5 Definition Mol-In Sample
MII45 Structural Information Content Level5 Definition Mol-In Sample
MII46 Complementary Information Content Level5 Definition Mol-In Sample
MII47 Bond Information Content Level5 Definition Mol-In Sample
*From Mol-Instincts database.

2D Autocorrelation Indices (96)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “6. List of 2D autocorrelation indices”

Code# Data Name Determined by* Samples
MAI1 Broto-Moreau Autocorrelation D1 (Atomic Masses) Definition Mol-In Sample
MAI2 Broto-Moreau Autocorrelation D2 (Atomic Masses) Definition Mol-In Sample
MAI3 Broto-Moreau Autocorrelation D3 (Atomic Masses) Definition Mol-In Sample
MAI4 Broto-Moreau Autocorrelation D4 (Atomic Masses) Definition Mol-In Sample
MAI5 Broto-Moreau Autocorrelation D5 (Atomic Masses) Definition Mol-In Sample
MAI6 Broto-Moreau Autocorrelation D6 (Atomic Masses) Definition Mol-In Sample
MAI7 Broto-Moreau Autocorrelation D7 (Atomic Masses) Definition Mol-In Sample
MAI8 Broto-Moreau Autocorrelation D8 (Atomic Masses) Definition Mol-In Sample
MAI9 Broto-Moreau Autocorrelation D1 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI10 Broto-Moreau Autocorrelation D2 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI11 Broto-Moreau Autocorrelation D3 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI12 Broto-Moreau Autocorrelation D4 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI13 Broto-Moreau Autocorrelation D5 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI14 Broto-Moreau Autocorrelation D6 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI15 Broto-Moreau Autocorrelation D7 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI16 Broto-Moreau Autocorrelation D8 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI17 Broto-Moreau Autocorrelation D1 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI18 Broto-Moreau Autocorrelation D2 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI19 Broto-Moreau Autocorrelation D3 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI20 Broto-Moreau Autocorrelation D4 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI21 Broto-Moreau Autocorrelation D5 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI22 Broto-Moreau Autocorrelation D6 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI23 Broto-Moreau Autocorrelation D7 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI24 Broto-Moreau Autocorrelation D8 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI25 Broto-Moreau Autocorrelation D1 (Atomic Polarizabilities) Definition Mol-In Sample
MAI26 Broto-Moreau Autocorrelation D2 (Atomic Polarizabilities) Definition Mol-In Sample
MAI27 Broto-Moreau Autocorrelation D3 (Atomic Polarizabilities) Definition Mol-In Sample
MAI28 Broto-Moreau Autocorrelation D4 (Atomic Polarizabilities) Definition Mol-In Sample
MAI29 Broto-Moreau Autocorrelation D5 (Atomic Polarizabilities) Definition Mol-In Sample
MAI30 Broto-Moreau Autocorrelation D6 (Atomic Polarizabilities) Definition Mol-In Sample
MAI31 Broto-Moreau Autocorrelation D7 (Atomic Polarizabilities) Definition Mol-In Sample
MAI32 Broto-Moreau Autocorrelation D8 (Atomic Polarizabilities) Definition Mol-In Sample
MAI33 Moran Autocorrelation D1 (Atomic Masses) Definition Mol-In Sample
MAI34 Moran Autocorrelation D2 (Atomic Masses) Definition Mol-In Sample
MAI35 Moran Autocorrelation D3 (Atomic Masses) Definition Mol-In Sample
MAI36 Moran Autocorrelation D4 (Atomic Masses) Definition Mol-In Sample
MAI37 Moran Autocorrelation D5 (Atomic Masses) Definition Mol-In Sample
MAI38 Moran Autocorrelation D6 (Atomic Masses) Definition Mol-In Sample
MAI39 Moran Autocorrelation D7 (Atomic Masses) Definition Mol-In Sample
MAI40 Moran Autocorrelation D8 (Atomic Masses) Definition Mol-In Sample
MAI41 Moran Autocorrelation D1 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI42 Moran Autocorrelation D2 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI43 Moran Autocorrelation D3 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI44 Moran Autocorrelation D4 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI45 Moran Autocorrelation D5 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI46 Moran Autocorrelation D6 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI47 Moran Autocorrelation D7 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI48 Moran Autocorrelation D8 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI49 Moran Autocorrelation D1 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI50 Moran Autocorrelation D2 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI51 Moran Autocorrelation D3 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI52 Moran Autocorrelation D4 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI53 Moran Autocorrelation D5 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI54 Moran Autocorrelation D6 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI55 Moran Autocorrelation D7 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI56 Moran Autocorrelation D8 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI57 Moran Autocorrelation D1 (Atomic Polarizabilities) Definition Mol-In Sample
MAI58 Moran Autocorrelation D2 (Atomic Polarizabilities) Definition Mol-In Sample
MAI59 Moran Autocorrelation D3 (Atomic Polarizabilities) Definition Mol-In Sample
MAI60 Moran Autocorrelation D4 (Atomic Polarizabilities) Definition Mol-In Sample
MAI61 Moran Autocorrelation D5 (Atomic Polarizabilities) Definition Mol-In Sample
MAI62 Moran Autocorrelation D6 (Atomic Polarizabilities) Definition Mol-In Sample
MAI63 Moran Autocorrelation D7 (Atomic Polarizabilities) Definition Mol-In Sample
MAI64 Moran Autocorrelation D8 (Atomic Polarizabilities) Definition Mol-In Sample
MAI65 Geary Autocorrelation D1 (Atomic Masses) Definition Mol-In Sample
MAI66 Geary Autocorrelation D2 (Atomic Masses) Definition Mol-In Sample
MAI67 Geary Autocorrelation D3 (Atomic Masses) Definition Mol-In Sample
MAI68 Geary Autocorrelation D4 (Atomic Masses) Definition Mol-In Sample
MAI69 Geary Autocorrelation D5 (Atomic Masses) Definition Mol-In Sample
MAI70 Geary Autocorrelation D6 (Atomic Masses) Definition Mol-In Sample
MAI71 Geary Autocorrelation D7 (Atomic Masses) Definition Mol-In Sample
MAI72 Geary Autocorrelation D8 (Atomic Masses) Definition Mol-In Sample
MAI73 Geary Autocorrelation D1 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI74 Geary Autocorrelation D2 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI75 Geary Autocorrelation D3 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI76 Geary Autocorrelation D4 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI77 Geary Autocorrelation D5 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI78 Geary Autocorrelation D6 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI79 Geary Autocorrelation D7 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI80 Geary Autocorrelation D8 (Atomic van der Waals Volumes) Definition Mol-In Sample
MAI81 Geary Autocorrelation D1 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI82 Geary Autocorrelation D2 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI83 Geary Autocorrelation D3 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI84 Geary Autocorrelation D4 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI85 Geary Autocorrelation D5 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI86 Geary Autocorrelation D6 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI87 Geary Autocorrelation D7 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI88 Geary Autocorrelation D8 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MAI89 Geary Autocorrelation D1 (Atomic Polarizabilities) Definition Mol-In Sample
MAI90 Geary Autocorrelation D2 (Atomic Polarizabilities) Definition Mol-In Sample
MAI91 Geary Autocorrelation D3 (Atomic Polarizabilities) Definition Mol-In Sample
MAI92 Geary Autocorrelation D4 (Atomic Polarizabilities) Definition Mol-In Sample
MAI93 Geary Autocorrelation D5 (Atomic Polarizabilities) Definition Mol-In Sample
MAI94 Geary Autocorrelation D6 (Atomic Polarizabilities) Definition Mol-In Sample
MAI95 Geary Autocorrelation D7 (Atomic Polarizabilities) Definition Mol-In Sample
MAI96 Geary Autocorrelation D8 (Atomic Polarizabilities) Definition Mol-In Sample
*From Mol-Instincts database.

Edge Adjacency Indices (107)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “7. Edge adjacency indices”

Code# Data Name Determined by* Samples
MEA1 Edge Connectivity Index (Order 0) Definition Mol-In Sample
MEA2 Edge Connectivity Index (Order 1) Definition Mol-In Sample
MEA3 Eigenvalue 1 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA4 Eigenvalue 2 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA5 Eigenvalue 3 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA6 Eigenvalue 4 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA7 Eigenvalue 5 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA8 Eigenvalue 6 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA9 Eigenvalue 7 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA10 Eigenvalue 8 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA11 Eigenvalue 9 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA12 Eigenvalue 10 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA13 Eigenvalue 11 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA14 Eigenvalue 12 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA15 Eigenvalue 13 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA16 Eigenvalue 14 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA17 Eigenvalue 15 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA18 Eigenvalue 1 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA19 Eigenvalue 2 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA20 Eigenvalue 3 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA21 Eigenvalue 4 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA22 Eigenvalue 5 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA23 Eigenvalue 6 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA24 Eigenvalue 7 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA25 Eigenvalue 8 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA26 Eigenvalue 9 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA27 Eigenvalue 10 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA28 Eigenvalue 11 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA29 Eigenvalue 12 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA30 Eigenvalue 13 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA31 Eigenvalue 14 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA32 Eigenvalue 15 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA33 Eigenvalue 1 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA34 Eigenvalue 2 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA35 Eigenvalue 3 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA36 Eigenvalue 4 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA37 Eigenvalue 5 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA38 Eigenvalue 6 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA39 Eigenvalue 7 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA40 Eigenvalue 8 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA41 Eigenvalue 9 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA42 Eigenvalue 10 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA43 Eigenvalue 11 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA44 Eigenvalue 12 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA45 Eigenvalue 13 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA46 Eigenvalue 14 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA47 Eigenvalue 15 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA48 Spectral Moment 1 of Edge Adjacency Matrix Definition Mol-In Sample
MEA49 Spectral Moment 2 of Edge Adjacency Matrix Definition Mol-In Sample
MEA50 Spectral Moment 3 of Edge Adjacency Matrix Definition Mol-In Sample
MEA51 Spectral Moment 4 of Edge Adjacency Matrix Definition Mol-In Sample
MEA52 Spectral Moment 5 of Edge Adjacency Matrix Definition Mol-In Sample
MEA53 Spectral Moment 6 of Edge Adjacency Matrix Definition Mol-In Sample
MEA54 Spectral Moment 7 of Edge Adjacency Matrix Definition Mol-In Sample
MEA55 Spectral Moment 8 of Edge Adjacency Matrix Definition Mol-In Sample
MEA56 Spectral Moment 9 of Edge Adjacency Matrix Definition Mol-In Sample
MEA57 Spectral Moment 10 of Edge Adjacency Matrix Definition Mol-In Sample
MEA58 Spectral Moment 11 of Edge Adjacency Matrix Definition Mol-In Sample
MEA59 Spectral Moment 12 of Edge Adjacency Matrix Definition Mol-In Sample
MEA60 Spectral Moment 13 of Edge Adjacency Matrix Definition Mol-In Sample
MEA61 Spectral Moment 14 of Edge Adjacency Matrix Definition Mol-In Sample
MEA62 Spectral Moment 15 of Edge Adjacency Matrix Definition Mol-In Sample
MEA63 Spectral Moment 1 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA64 Spectral Moment 2 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA65 Spectral Moment 3 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA66 Spectral Moment 4 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA67 Spectral Moment 5 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA68 Spectral Moment 6 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA69 Spectral Moment 7 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA70 Spectral Moment 8 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA71 Spectral Moment 9 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA72 Spectral Moment 10 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA73 Spectral Moment 11 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA74 Spectral Moment 12 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA75 Spectral Moment 13 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA76 Spectral Moment 14 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA77 Spectral Moment 15 of Edge Adjacency Matrix (Edge Degrees) Definition Mol-In Sample
MEA78 Spectral Moment 1 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA79 Spectral Moment 2 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA80 Spectral Moment 3 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA81 Spectral Moment 4 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA82 Spectral Moment 5 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA83 Spectral Moment 6 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA84 Spectral Moment 7 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA85 Spectral Moment 8 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA86 Spectral Moment 9 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA87 Spectral Moment 10 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA88 Spectral Moment 11 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA89 Spectral Moment 12 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA90 Spectral Moment 13 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA91 Spectral Moment 14 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA92 Spectral Moment 15 of Edge Adjacency Matrix (Dipole Moments) Definition Mol-In Sample
MEA93 Spectral Moment 1 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA94 Spectral Moment 2 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA95 Spectral Moment 3 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA96 Spectral Moment 4 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA97 Spectral Moment 5 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA98 Spectral Moment 6 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA99 Spectral Moment 7 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA100 Spectral Moment 8 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA101 Spectral Moment 9 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA102 Spectral Moment 10 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA103 Spectral Moment 11 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA104 Spectral Moment 12 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA105 Spectral Moment 13 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA106 Spectral Moment 14 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
MEA107 Spectral Moment 15 of Edge Adjacency Matrix (Resonance Integrals) Definition Mol-In Sample
*From Mol-Instincts database.

Burden Eigenvalue Descriptors (64)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “8. Burden eigenvalue descriptors”

Code# Data Name Determined by* Samples
MBE1 Highest Positive Eigenvalue K1 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE2 Highest Positive Eigenvalue K2 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE3 Highest Positive Eigenvalue K3 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE4 Highest Positive Eigenvalue K4 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE5 Highest Positive Eigenvalue K5 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE6 Highest Positive Eigenvalue K6 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE7 Highest Positive Eigenvalue K7 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE8 Highest Positive Eigenvalue K8 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE9 Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE10 Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE11 Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE12 Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE13 Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE14 Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE15 Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE16 Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic Masses) Definition Mol-In Sample
MBE17 Highest Positive Eigenvalue K1 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE18 Highest Positive Eigenvalue K2 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE19 Highest Positive Eigenvalue K3 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE20 Highest Positive Eigenvalue K4 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE21 Highest Positive Eigenvalue K5 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE22 Highest Positive Eigenvalue K6 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE23 Highest Positive Eigenvalue K7 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE24 Highest Positive Eigenvalue K8 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE25 Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE26 Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE27 Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE28 Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE29 Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE30 Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE31 Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE32 Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic van der Waals Volumes) Definition Mol-In Sample
MBE33 Highest Positive Eigenvalue K1 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE34 Highest Positive Eigenvalue K2 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE35 Highest Positive Eigenvalue K3 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE36 Highest Positive Eigenvalue K4 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE37 Highest Positive Eigenvalue K5 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE38 Highest Positive Eigenvalue K6 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE39 Highest Positive Eigenvalue K7 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE40 Highest Positive Eigenvalue K8 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE41 Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE42 Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE43 Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE44 Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE45 Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE46 Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE47 Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE48 Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MBE49 Highest Positive Eigenvalue K1 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE50 Highest Positive Eigenvalue K2 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE51 Highest Positive Eigenvalue K3 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE52 Highest Positive Eigenvalue K4 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE53 Highest Positive Eigenvalue K5 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE54 Highest Positive Eigenvalue K6 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE55 Highest Positive Eigenvalue K7 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE56 Highest Positive Eigenvalue K8 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE57 Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE58 Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE59 Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE60 Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE61 Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE62 Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE63 Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
MBE64 Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic Polarizabilities) Definition Mol-In Sample
*From Mol-Instincts database.

Topological Charge Indices (21)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “9. Topological charge indices”

Code# Data Name Determined by* Samples
MTC1 Topological Charge Index K1 Definition Mol-In Sample
MTC2 Topological Charge Index K2 Definition Mol-In Sample
MTC3 Topological Charge Index K3 Definition Mol-In Sample
MTC4 Topological Charge Index K4 Definition Mol-In Sample
MTC5 Topological Charge Index K5 Definition Mol-In Sample
MTC6 Topological Charge Index K6 Definition Mol-In Sample
MTC7 Topological Charge Index K7 Definition Mol-In Sample
MTC8 Topological Charge Index K8 Definition Mol-In Sample
MTC9 Topological Charge Index K9 Definition Mol-In Sample
MTC10 Topological Charge Index K10 Definition Mol-In Sample
MTC11 Mean Topological Charge Index K1 Definition Mol-In Sample
MTC12 Mean Topological Charge Index K2 Definition Mol-In Sample
MTC13 Mean Topological Charge Index K3 Definition Mol-In Sample
MTC14 Mean Topological Charge Index K4 Definition Mol-In Sample
MTC15 Mean Topological Charge Index K5 Definition Mol-In Sample
MTC16 Mean Topological Charge Index K6 Definition Mol-In Sample
MTC17 Mean Topological Charge Index K7 Definition Mol-In Sample
MTC18 Mean Topological Charge Index K8 Definition Mol-In Sample
MTC19 Mean Topological Charge Index K9 Definition Mol-In Sample
MTC20 Mean Topological Charge Index K10 Definition Mol-In Sample
MTC21 Global Topological Charge Index Definition Mol-In Sample
*From Mol-Instincts database.

Eigenvalue-Based Indices (44)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “10. Eigenvalue-Based Indices”

Code# Data Name Determined by* Samples
MEI1 Lovasz-Pelikan Index (Leading Eigenvalue) Definition Mol-In Sample
MEI2 Leading Eigenvalue (Barysz Distance Matrix) Definition Mol-In Sample
MEI3 Leading Eigenvalue (Mass Weighted Distance Matrix) Definition Mol-In Sample
MEI4 Leading Eigenvalue (van der Waals Weighted Distance Matrix) Definition Mol-In Sample
MEI5 Leading Eigenvalue (Electronegativity Weighted Distance Matrix) Definition Mol-In Sample
MEI6 Leading Eigenvalue (Polarizability Weighted Distance Matrix) Definition Mol-In Sample
MEI7 Eigenvalue Sum (Barysz Distance Matrix) Definition Mol-In Sample
MEI8 Eigenvalue Sum (Mass Weighted Distance Matrix) Definition Mol-In Sample
MEI9 Eigenvalue Sum (van der Waals Weighted Distance Matrix) Definition Mol-In Sample
MEI10 Eigenvalue Sum (Electronegativity Weighted Distance Matrix) Definition Mol-In Sample
MEI11 Eigenvalue Sum (Polarizability Weighted Distance Matrix) Definition Mol-In Sample
MEI12 Abs. Eigenvalue Sum (Barysz Distance Matrix) Definition Mol-In Sample
MEI13 Abs. Eigenvalue Sum (Mass Weighted Distance Matrix) Definition Mol-In Sample
MEI14 Abs. Eigenvalue Sum (van der Waals Weighted Distance Matrix) Definition Mol-In Sample
MEI15 Abs. Eigenvalue Sum (Electronegativity Weighted Distance Matrix) Definition Mol-In Sample
MEI16 Abs. Eigenvalue Sum (Polarizability Weighted Distance Matrix) Definition Mol-In Sample
MEI17 Eigenvector Coeff. Sum (Adjacency Matrix) Definition Mol-In Sample
MEI18 Avg Eigenvector Coeff. Sum (Adjacency Matrix) Definition Mol-In Sample
MEI19 Randic-Type Eigenvector Coeff. Sum (Adjacency Matrix) Definition Mol-In Sample
MEI20 Avg Randic-Type Eigenvector-Based Index (Adjacency Matrix) Definition Mol-In Sample
MEI21 Eigenvector Coeff. Sum (Distance Matrix) Definition Mol-In Sample
MEI22 Avg Eigenvector Coeff. Sum (Distance Matrix) Definition Mol-In Sample
MEI23 Randic-Type Eigenvector Coeff. Sum (Distance Matrix) Definition Mol-In Sample
MEI24 Avg Randic-Type Eigenvector-Based Index (Distance Matrix) Definition Mol-In Sample
MEI25 Eigenvector Coeff. Sum (Barysz Distance Matrix) Definition Mol-In Sample
MEI26 Avg Eigenvector Coeff. Sum (Barysz Distance Matrix) Definition Mol-In Sample
MEI27 Randic-Type Eigenvector Coeff. Sum (Barysz Distance Matrix) Definition Mol-In Sample
MEI28 Avg Randic-Type Eigenvector-Based Index (Barysz Distance Matrix) Definition Mol-In Sample
MEI29 Eigenvector Coeff. Sum (Mass Weighted Distance Matrix) Definition Mol-In Sample
MEI30 Avg Eigenvector Coeff. Sum (Mass Weighted Distance Matrix) Definition Mol-In Sample
MEI31 Randic-Type Eigenvector Coeff. Sum (Mass Weighted Distance Matrix) Definition Mol-In Sample
MEI32 Avg Randic-Type Eigenvector-Based Index (Mass Weighted Distance Matrix) Definition Mol-In Sample
MEI33 Eigenvector Coeff. Sum (van der Waals Weighted Distance Matrix) Definition Mol-In Sample
MEI34 Avg Eigenvector Coeff. Sum (van der Waals Weighted Distance Matrix) Definition Mol-In Sample
MEI35 Randic-Type Eigenvector Coeff. Sum (van der Waals Weighted Distance Matrix) Definition Mol-In Sample
MEI36 Avg Randic-Type Eigenvector-Based Index (van der Waals Weighted Distance Matrix) Definition Mol-In Sample
MEI37 Eigenvector Coeff. Sum (Electronegativity Weighted Distance Matrix) Definition Mol-In Sample
MEI38 Avg Eigenvector Coeff. Sum (Electronegativity Weighted Distance Matrix) Definition Mol-In Sample
MEI39 Randic-Type Eigenvector Coeff. Sum (Electronegativity Weighted Distance Matrix) Definition Mol-In Sample
MEI40 Avg Randic-Type Eigenvector-Based Index (Electronegativity Weighted Distance Matrix) Definition Mol-In Sample
MEI41 Eigenvector Coeff. Sum (Polarizability Weighted Distance Matrix) Definition Mol-In Sample
MEI42 Avg Eigenvector Coeff. Sum (Polarizability Weighted Distance Matrix) Definition Mol-In Sample
MEI43 Randic-Type Eigenvector Coeff. Sum (Polarizability Weighted Distance Matrix) Definition Mol-In Sample
MEI44 Avg Randic-Type Eigenvector-Based Index (Polarizability Weighted Distance Matrix) Definition Mol-In Sample
*From Mol-Instincts database.

Randic Molecular Profiles (41)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “11. Randic molecular profiles”

Code# Data Name Determined by* Samples
MRM1 Randic Molecular Profile K1 Definition Mol-In Sample
MRM2 Randic Molecular Profile K2 Definition Mol-In Sample
MRM3 Randic Molecular Profile K3 Definition Mol-In Sample
MRM4 Randic Molecular Profile K4 Definition Mol-In Sample
MRM5 Randic Molecular Profile K5 Definition Mol-In Sample
MRM6 Randic Molecular Profile K6 Definition Mol-In Sample
MRM7 Randic Molecular Profile K7 Definition Mol-In Sample
MRM8 Randic Molecular Profile K8 Definition Mol-In Sample
MRM9 Randic Molecular Profile K9 Definition Mol-In Sample
MRM10 Randic Molecular Profile K10 Definition Mol-In Sample
MRM11 Randic Molecular Profile K11 Definition Mol-In Sample
MRM12 Randic Molecular Profile K12 Definition Mol-In Sample
MRM13 Randic Molecular Profile K13 Definition Mol-In Sample
MRM14 Randic Molecular Profile K14 Definition Mol-In Sample
MRM15 Randic Molecular Profile K15 Definition Mol-In Sample
MRM16 Randic Molecular Profile K16 Definition Mol-In Sample
MRM17 Randic Molecular Profile K17 Definition Mol-In Sample
MRM18 Randic Molecular Profile K18 Definition Mol-In Sample
MRM19 Randic Molecular Profile K19 Definition Mol-In Sample
MRM20 Randic Molecular Profile K20 Definition Mol-In Sample
MRM21 Randic Shape Profile K1 Definition Mol-In Sample
MRM22 Randic Shape Profile K2 Definition Mol-In Sample
MRM23 Randic Shape Profile K3 Definition Mol-In Sample
MRM24 Randic Shape Profile K4 Definition Mol-In Sample
MRM25 Randic Shape Profile K5 Definition Mol-In Sample
MRM26 Randic Shape Profile K6 Definition Mol-In Sample
MRM27 Randic Shape Profile K7 Definition Mol-In Sample
MRM28 Randic Shape Profile K8 Definition Mol-In Sample
MRM29 Randic Shape Profile K9 Definition Mol-In Sample
MRM30 Randic Shape Profile K10 Definition Mol-In Sample
MRM31 Randic Shape Profile K11 Definition Mol-In Sample
MRM32 Randic Shape Profile K12 Definition Mol-In Sample
MRM33 Randic Shape Profile K13 Definition Mol-In Sample
MRM34 Randic Shape Profile K14 Definition Mol-In Sample
MRM35 Randic Shape Profile K15 Definition Mol-In Sample
MRM36 Randic Shape Profile K16 Definition Mol-In Sample
MRM37 Randic Shape Profile K17 Definition Mol-In Sample
MRM38 Randic Shape Profile K18 Definition Mol-In Sample
MRM39 Randic Shape Profile K19 Definition Mol-In Sample
MRM40 Randic Shape Profile K20 Definition Mol-In Sample
MRM41 Average Randic Shape Profile Index (Order 2) Definition Mol-In Sample
*From Mol-Instincts database.

Geometrical Descriptors (56)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “12. Geometrical Descriptors”

Code# Data Name Determined by* Samples
MGD1 Moment of Inertia A Definition Mol-In Sample
MGD2 Moment of Inertia B Definition Mol-In Sample
MGD3 Moment of Inertia C Definition Mol-In Sample
MGD4 XY Shadow Definition Mol-In Sample
MGD5 XY Shadow / XY Rectangle Definition Mol-In Sample
MGD6 YZ Shadow Definition Mol-In Sample
MGD7 YZ Shadow / YZ Rectangle Definition Mol-In Sample
MGD8 ZX Shadow Definition Mol-In Sample
MGD9 ZX Shadow / ZX Rectangle Definition Mol-In Sample
MGD10 Molecular Volume Definition Mol-In Sample
MGD11 Molecular Volume / XYZ Box Definition Mol-In Sample
MGD12 Molecular Surface Area Definition Mol-In Sample
MGD13 3D-Wiener Index Definition Mol-In Sample
MGD14 3D-Balaban Index Definition Mol-In Sample
MGD15 3D-Harary Index Definition Mol-In Sample
MGD16 Average Geometric Distance Degree Definition Mol-In Sample
MGD17 Distance/Distance Index Definition Mol-In Sample
MGD18 Average Distance/Distance Degree Definition Mol-In Sample
MGD19 Gravitational Index G1 Definition Mol-In Sample
MGD20 Gravitational Index G2 (Bond-Restricted) Definition Mol-In Sample
MGD21 Radius of Gyration (Mass Weighted) Definition Mol-In Sample
MGD22 Span R Definition Mol-In Sample
MGD23 Average Span R Definition Mol-In Sample
MGD24 Molecular Eccentricity Definition Mol-In Sample
MGD25 Spherosity Index Definition Mol-In Sample
MGD26 Asphericity Index Definition Mol-In Sample
MGD27 Folding Degree Index Definition Mol-In Sample
MGD28 3D Petitjean Shape Index Definition Mol-In Sample
MGD29 Length / Breadth by Whim Definition Mol-In Sample
MGD30 Absolute Eigenvalue Sum on Geometry Matrix Definition Mol-In Sample
MGD31 Harmonic Oscillator Model of Aromaticity Index Definition Mol-In Sample
MGD32 Jug Ring Current Index Definition Mol-In Sample
MGD33 Aromaticity Index Definition Mol-In Sample
MGD34 Homeostasis Model Assessment (HOMA) Total Index Definition Mol-In Sample
MGD35 CoMMA Displacement (Atomic Masses) Definition Mol-In Sample
MGD36 CoMMA Quadrupole XX (Atomic Masses) Definition Mol-In Sample
MGD37 CoMMA Quadrupole YY (Atomic Masses) Definition Mol-In Sample
MGD38 CoMMA Quadrupole ZZ (Atomic Masses) Definition Mol-In Sample
MGD39 CoMMA Displacement (Atomic van der Waals Volumes) Definition Mol-In Sample
MGD40 CoMMA Quadrupole XX (Atomic van der Waals Volumes) Definition Mol-In Sample
MGD41 CoMMA Quadrupole YY (Atomic van der Waals Volumes) Definition Mol-In Sample
MGD42 CoMMA Quadrupole ZZ (Atomic van der Waals Volumes) Definition Mol-In Sample
MGD43 CoMMA Displacement (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGD44 CoMMA Quadrupole XX (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGD45 CoMMA Quadrupole YY (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGD46 CoMMA Quadrupole ZZ (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGD47 CoMMA Displacement (Atomic Polarizabilities) Definition Mol-In Sample
MGD48 CoMMA Quadrupole XX (Atomic Polarizabilities) Definition Mol-In Sample
MGD49 CoMMA Quadrupole YY (Atomic Polarizabilities) Definition Mol-In Sample
MGD50 CoMMA Quadrupole ZZ (Atomic Polarizabilities) Definition Mol-In Sample
MGD51 Sum of Geometrical Distances Between N..N Definition Mol-In Sample
MGD52 Sum of Geometrical Distances Between N..O Definition Mol-In Sample
MGD53 Sum of Geometrical Distances Between N..S Definition Mol-In Sample
MGD54 Sum of Geometrical Distances Between O..O Definition Mol-In Sample
MGD55 Sum of Geometrical Distances Between O..S Definition Mol-In Sample
MGD56 Sum of Geometrical Distances Between S..S Definition Mol-In Sample
*From Mol-Instincts database.

RDF Descriptors (150)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “13. RDF descriptors”

Code# Data Name Determined by* Samples
MRD1 RDF S10 (Unweighted) Definition Mol-In Sample
MRD2 RDF S15 (Unweighted) Definition Mol-In Sample
MRD3 RDF S20 (Unweighted) Definition Mol-In Sample
MRD4 RDF S25 (Unweighted) Definition Mol-In Sample
MRD5 RDF S30 (Unweighted) Definition Mol-In Sample
MRD6 RDF S35 (Unweighted) Definition Mol-In Sample
MRD7 RDF S40 (Unweighted) Definition Mol-In Sample
MRD8 RDF S45 (Unweighted) Definition Mol-In Sample
MRD9 RDF S50 (Unweighted) Definition Mol-In Sample
MRD10 RDF S55 (Unweighted) Definition Mol-In Sample
MRD11 RDF S60 (Unweighted) Definition Mol-In Sample
MRD12 RDF S65 (Unweighted) Definition Mol-In Sample
MRD13 RDF S70 (Unweighted) Definition Mol-In Sample
MRD14 RDF S75 (Unweighted) Definition Mol-In Sample
MRD15 RDF S80 (Unweighted) Definition Mol-In Sample
MRD16 RDF S85 (Unweighted) Definition Mol-In Sample
MRD17 RDF S90 (Unweighted) Definition Mol-In Sample
MRD18 RDF S95 (Unweighted) Definition Mol-In Sample
MRD19 RDF S100 (Unweighted) Definition Mol-In Sample
MRD20 RDF S105 (Unweighted) Definition Mol-In Sample
MRD21 RDF S110 (Unweighted) Definition Mol-In Sample
MRD22 RDF S115 (Unweighted) Definition Mol-In Sample
MRD23 RDF S120 (Unweighted) Definition Mol-In Sample
MRD24 RDF S125 (Unweighted) Definition Mol-In Sample
MRD25 RDF S130 (Unweighted) Definition Mol-In Sample
MRD26 RDF S135 (Unweighted) Definition Mol-In Sample
MRD27 RDF S140 (Unweighted) Definition Mol-In Sample
MRD28 RDF S145 (Unweighted) Definition Mol-In Sample
MRD29 RDF S150 (Unweighted) Definition Mol-In Sample
MRD30 RDF S155 (Unweighted) Definition Mol-In Sample
MRD31 RDF S10 (Atomic Masses) Definition Mol-In Sample
MRD32 RDF S15 (Atomic Masses) Definition Mol-In Sample
MRD33 RDF S20 (Atomic Masses) Definition Mol-In Sample
MRD34 RDF S25 (Atomic Masses) Definition Mol-In Sample
MRD35 RDF S30 (Atomic Masses) Definition Mol-In Sample
MRD36 RDF S35 (Atomic Masses) Definition Mol-In Sample
MRD37 RDF S40 (Atomic Masses) Definition Mol-In Sample
MRD38 RDF S45 (Atomic Masses) Definition Mol-In Sample
MRD39 RDF S50 (Atomic Masses) Definition Mol-In Sample
MRD40 RDF S55 (Atomic Masses) Definition Mol-In Sample
MRD41 RDF S60 (Atomic Masses) Definition Mol-In Sample
MRD42 RDF S65 (Atomic Masses) Definition Mol-In Sample
MRD43 RDF S70 (Atomic Masses) Definition Mol-In Sample
MRD44 RDF S75 (Atomic Masses) Definition Mol-In Sample
MRD45 RDF S80 (Atomic Masses) Definition Mol-In Sample
MRD46 RDF S85 (Atomic Masses) Definition Mol-In Sample
MRD47 RDF S90 (Atomic Masses) Definition Mol-In Sample
MRD48 RDF S95 (Atomic Masses) Definition Mol-In Sample
MRD49 RDF S100 (Atomic Masses) Definition Mol-In Sample
MRD50 RDF S105 (Atomic Masses) Definition Mol-In Sample
MRD51 RDF S110 (Atomic Masses) Definition Mol-In Sample
MRD52 RDF S115 (Atomic Masses) Definition Mol-In Sample
MRD53 RDF S120 (Atomic Masses) Definition Mol-In Sample
MRD54 RDF S125 (Atomic Masses) Definition Mol-In Sample
MRD55 RDF S130 (Atomic Masses) Definition Mol-In Sample
MRD56 RDF S135 (Atomic Masses) Definition Mol-In Sample
MRD57 RDF S140 (Atomic Masses) Definition Mol-In Sample
MRD58 RDF S145 (Atomic Masses) Definition Mol-In Sample
MRD59 RDF S150 (Atomic Masses) Definition Mol-In Sample
MRD60 RDF S155 (Atomic Masses) Definition Mol-In Sample
MRD61 RDF S10 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD62 RDF S15 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD63 RDF S20 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD64 RDF S25 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD65 RDF S30 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD66 RDF S35 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD67 RDF S40 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD68 RDF S45 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD69 RDF S50 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD70 RDF S55 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD71 RDF S60 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD72 RDF S65 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD73 RDF S70 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD74 RDF S75 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD75 RDF S80 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD76 RDF S85 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD77 RDF S90 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD78 RDF S95 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD79 RDF S100 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD80 RDF S105 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD81 RDF S110 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD82 RDF S115 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD83 RDF S120 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD84 RDF S125 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD85 RDF S130 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD86 RDF S135 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD87 RDF S140 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD88 RDF S145 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD89 RDF S150 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD90 RDF S155 (Atomic van der Waals Volumes) Definition Mol-In Sample
MRD91 RDF S10 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD92 RDF S15 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD93 RDF S20 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD94 RDF S25 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD95 RDF S30 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD96 RDF S35 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD97 RDF S40 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD98 RDF S45 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD99 RDF S50 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD100 RDF S55 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD101 RDF S60 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD102 RDF S65 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD103 RDF S70 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD104 RDF S75 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD105 RDF S80 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD106 RDF S85 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD107 RDF S90 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD108 RDF S95 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD109 RDF S100 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD110 RDF S105 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD111 RDF S110 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD112 RDF S115 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD113 RDF S120 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD114 RDF S125 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD115 RDF S130 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD116 RDF S135 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD117 RDF S140 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD118 RDF S145 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD119 RDF S150 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD120 RDF S155 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MRD121 RDF S10 (Atomic Polarizabilities) Definition Mol-In Sample
MRD122 RDF S15 (Atomic Polarizabilities) Definition Mol-In Sample
MRD123 RDF S20 (Atomic Polarizabilities) Definition Mol-In Sample
MRD124 RDF S25 (Atomic Polarizabilities) Definition Mol-In Sample
MRD125 RDF S30 (Atomic Polarizabilities) Definition Mol-In Sample
MRD126 RDF S35 (Atomic Polarizabilities) Definition Mol-In Sample
MRD127 RDF S40 (Atomic Polarizabilities) Definition Mol-In Sample
MRD128 RDF S45 (Atomic Polarizabilities) Definition Mol-In Sample
MRD129 RDF S50 (Atomic Polarizabilities) Definition Mol-In Sample
MRD130 RDF S55 (Atomic Polarizabilities) Definition Mol-In Sample
MRD131 RDF S60 (Atomic Polarizabilities) Definition Mol-In Sample
MRD132 RDF S65 (Atomic Polarizabilities) Definition Mol-In Sample
MRD133 RDF S70 (Atomic Polarizabilities) Definition Mol-In Sample
MRD134 RDF S75 (Atomic Polarizabilities) Definition Mol-In Sample
MRD135 RDF S80 (Atomic Polarizabilities) Definition Mol-In Sample
MRD136 RDF S85 (Atomic Polarizabilities) Definition Mol-In Sample
MRD137 RDF S90 (Atomic Polarizabilities) Definition Mol-In Sample
MRD138 RDF S95 (Atomic Polarizabilities) Definition Mol-In Sample
MRD139 RDF S100 (Atomic Polarizabilities) Definition Mol-In Sample
MRD140 RDF S105 (Atomic Polarizabilities) Definition Mol-In Sample
MRD141 RDF S110 (Atomic Polarizabilities) Definition Mol-In Sample
MRD142 RDF S115 (Atomic Polarizabilities) Definition Mol-In Sample
MRD143 RDF S120 (Atomic Polarizabilities) Definition Mol-In Sample
MRD144 RDF S125 (Atomic Polarizabilities) Definition Mol-In Sample
MRD145 RDF S130 (Atomic Polarizabilities) Definition Mol-In Sample
MRD146 RDF S135 (Atomic Polarizabilities) Definition Mol-In Sample
MRD147 RDF S140 (Atomic Polarizabilities) Definition Mol-In Sample
MRD148 RDF S145 (Atomic Polarizabilities) Definition Mol-In Sample
MRD149 RDF S150 (Atomic Polarizabilities) Definition Mol-In Sample
MRD150 RDF S155 (Atomic Polarizabilities) Definition Mol-In Sample
*From Mol-Instincts database.

3D-MoRSE Descriptors (160)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “14. 3D-MoRSE descriptors”

Code# Data Name Determined by* Samples
M3D1 3D-MoRSE S1 (Unweighted) Definition Mol-In Sample
M3D2 3D-MoRSE S2 (Unweighted) Definition Mol-In Sample
M3D3 3D-MoRSE S3 (Unweighted) Definition Mol-In Sample
M3D4 3D-MoRSE S4 (Unweighted) Definition Mol-In Sample
M3D5 3D-MoRSE S5 (Unweighted) Definition Mol-In Sample
M3D6 3D-MoRSE S6 (Unweighted) Definition Mol-In Sample
M3D7 3D-MoRSE S7 (Unweighted) Definition Mol-In Sample
M3D8 3D-MoRSE S8 (Unweighted) Definition Mol-In Sample
M3D9 3D-MoRSE S9 (Unweighted) Definition Mol-In Sample
M3D10 3D-MoRSE S10 (Unweighted) Definition Mol-In Sample
M3D11 3D-MoRSE S11 (Unweighted) Definition Mol-In Sample
M3D12 3D-MoRSE S12 (Unweighted) Definition Mol-In Sample
M3D13 3D-MoRSE S13 (Unweighted) Definition Mol-In Sample
M3D14 3D-MoRSE S14 (Unweighted) Definition Mol-In Sample
M3D15 3D-MoRSE S15 (Unweighted) Definition Mol-In Sample
M3D16 3D-MoRSE S16 (Unweighted) Definition Mol-In Sample
M3D17 3D-MoRSE S17 (Unweighted) Definition Mol-In Sample
M3D18 3D-MoRSE S18 (Unweighted) Definition Mol-In Sample
M3D19 3D-MoRSE S19 (Unweighted) Definition Mol-In Sample
M3D20 3D-MoRSE S20 (Unweighted) Definition Mol-In Sample
M3D21 3D-MoRSE S21 (Unweighted) Definition Mol-In Sample
M3D22 3D-MoRSE S22 (Unweighted) Definition Mol-In Sample
M3D23 3D-MoRSE S23 (Unweighted) Definition Mol-In Sample
M3D24 3D-MoRSE S24 (Unweighted) Definition Mol-In Sample
M3D25 3D-MoRSE S25 (Unweighted) Definition Mol-In Sample
M3D26 3D-MoRSE S26 (Unweighted) Definition Mol-In Sample
M3D27 3D-MoRSE S27 (Unweighted) Definition Mol-In Sample
M3D28 3D-MoRSE S28 (Unweighted) Definition Mol-In Sample
M3D29 3D-MoRSE S29 (Unweighted) Definition Mol-In Sample
M3D30 3D-MoRSE S30 (Unweighted) Definition Mol-In Sample
M3D31 3D-MoRSE S31 (Unweighted) Definition Mol-In Sample
M3D32 3D-MoRSE S32 (Unweighted) Definition Mol-In Sample
M3D33 3D-MoRSE S1 (Atomic Masses) Definition Mol-In Sample
M3D34 3D-MoRSE S2 (Atomic Masses) Definition Mol-In Sample
M3D35 3D-MoRSE S3 (Atomic Masses) Definition Mol-In Sample
M3D36 3D-MoRSE S4 (Atomic Masses) Definition Mol-In Sample
M3D37 3D-MoRSE S5 (Atomic Masses) Definition Mol-In Sample
M3D38 3D-MoRSE S6 (Atomic Masses) Definition Mol-In Sample
M3D39 3D-MoRSE S7 (Atomic Masses) Definition Mol-In Sample
M3D40 3D-MoRSE S8 (Atomic Masses) Definition Mol-In Sample
M3D41 3D-MoRSE S9 (Atomic Masses) Definition Mol-In Sample
M3D42 3D-MoRSE S10 (Atomic Masses) Definition Mol-In Sample
M3D43 3D-MoRSE S11 (Atomic Masses) Definition Mol-In Sample
M3D44 3D-MoRSE S12 (Atomic Masses) Definition Mol-In Sample
M3D45 3D-MoRSE S13 (Atomic Masses) Definition Mol-In Sample
M3D46 3D-MoRSE S14 (Atomic Masses) Definition Mol-In Sample
M3D47 3D-MoRSE S15 (Atomic Masses) Definition Mol-In Sample
M3D48 3D-MoRSE S16 (Atomic Masses) Definition Mol-In Sample
M3D49 3D-MoRSE S17 (Atomic Masses) Definition Mol-In Sample
M3D50 3D-MoRSE S18 (Atomic Masses) Definition Mol-In Sample
M3D51 3D-MoRSE S19 (Atomic Masses) Definition Mol-In Sample
M3D52 3D-MoRSE S20 (Atomic Masses) Definition Mol-In Sample
M3D53 3D-MoRSE S21 (Atomic Masses) Definition Mol-In Sample
M3D54 3D-MoRSE S22 (Atomic Masses) Definition Mol-In Sample
M3D55 3D-MoRSE S23 (Atomic Masses) Definition Mol-In Sample
M3D56 3D-MoRSE S24 (Atomic Masses) Definition Mol-In Sample
M3D57 3D-MoRSE S25 (Atomic Masses) Definition Mol-In Sample
M3D58 3D-MoRSE S26 (Atomic Masses) Definition Mol-In Sample
M3D59 3D-MoRSE S27 (Atomic Masses) Definition Mol-In Sample
M3D60 3D-MoRSE S28 (Atomic Masses) Definition Mol-In Sample
M3D61 3D-MoRSE S29 (Atomic Masses) Definition Mol-In Sample
M3D62 3D-MoRSE S30 (Atomic Masses) Definition Mol-In Sample
M3D63 3D-MoRSE S31 (Atomic Masses) Definition Mol-In Sample
M3D64 3D-MoRSE S32 (Atomic Masses) Definition Mol-In Sample
M3D65 3D-MoRSE S1 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D66 3D-MoRSE S2 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D67 3D-MoRSE S3 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D68 3D-MoRSE S4 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D69 3D-MoRSE S5 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D70 3D-MoRSE S6 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D71 3D-MoRSE S7 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D72 3D-MoRSE S8 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D73 3D-MoRSE S9 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D74 3D-MoRSE S10 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D75 3D-MoRSE S11 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D76 3D-MoRSE S12 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D77 3D-MoRSE S13 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D78 3D-MoRSE S14 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D79 3D-MoRSE S15 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D80 3D-MoRSE S16 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D81 3D-MoRSE S17 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D82 3D-MoRSE S18 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D83 3D-MoRSE S19 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D84 3D-MoRSE S20 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D85 3D-MoRSE S21 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D86 3D-MoRSE S22 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D87 3D-MoRSE S23 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D88 3D-MoRSE S24 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D89 3D-MoRSE S25 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D90 3D-MoRSE S26 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D91 3D-MoRSE S27 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D92 3D-MoRSE S28 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D93 3D-MoRSE S29 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D94 3D-MoRSE S30 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D95 3D-MoRSE S31 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D96 3D-MoRSE S32 (Atomic van der Waals Volumes) Definition Mol-In Sample
M3D97 3D-MoRSE S1 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D98 3D-MoRSE S2 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D99 3D-MoRSE S3 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D100 3D-MoRSE S4 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D101 3D-MoRSE S5 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D102 3D-MoRSE S6 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D103 3D-MoRSE S7 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D104 3D-MoRSE S8 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D105 3D-MoRSE S9 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D106 3D-MoRSE S10 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D107 3D-MoRSE S11 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D108 3D-MoRSE S12 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D109 3D-MoRSE S13 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D110 3D-MoRSE S14 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D111 3D-MoRSE S15 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D112 3D-MoRSE S16 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D113 3D-MoRSE S17 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D114 3D-MoRSE S18 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D115 3D-MoRSE S19 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D116 3D-MoRSE S20 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D117 3D-MoRSE S21 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D118 3D-MoRSE S22 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D119 3D-MoRSE S23 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D120 3D-MoRSE S24 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D121 3D-MoRSE S25 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D122 3D-MoRSE S26 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D123 3D-MoRSE S27 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D124 3D-MoRSE S28 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D125 3D-MoRSE S29 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D126 3D-MoRSE S30 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D127 3D-MoRSE S31 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D128 3D-MoRSE S32 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
M3D129 3D-MoRSE S1 (Atomic Polarizabilities) Definition Mol-In Sample
M3D130 3D-MoRSE S2 (Atomic Polarizabilities) Definition Mol-In Sample
M3D131 3D-MoRSE S3 (Atomic Polarizabilities) Definition Mol-In Sample
M3D132 3D-MoRSE S4 (Atomic Polarizabilities) Definition Mol-In Sample
M3D133 3D-MoRSE S5 (Atomic Polarizabilities) Definition Mol-In Sample
M3D134 3D-MoRSE S6 (Atomic Polarizabilities) Definition Mol-In Sample
M3D135 3D-MoRSE S7 (Atomic Polarizabilities) Definition Mol-In Sample
M3D136 3D-MoRSE S8 (Atomic Polarizabilities) Definition Mol-In Sample
M3D137 3D-MoRSE S9 (Atomic Polarizabilities) Definition Mol-In Sample
M3D138 3D-MoRSE S10 (Atomic Polarizabilities) Definition Mol-In Sample
M3D139 3D-MoRSE S11 (Atomic Polarizabilities) Definition Mol-In Sample
M3D140 3D-MoRSE S12 (Atomic Polarizabilities) Definition Mol-In Sample
M3D141 3D-MoRSE S13 (Atomic Polarizabilities) Definition Mol-In Sample
M3D142 3D-MoRSE S14 (Atomic Polarizabilities) Definition Mol-In Sample
M3D143 3D-MoRSE S15 (Atomic Polarizabilities) Definition Mol-In Sample
M3D144 3D-MoRSE S16 (Atomic Polarizabilities) Definition Mol-In Sample
M3D145 3D-MoRSE S17 (Atomic Polarizabilities) Definition Mol-In Sample
M3D146 3D-MoRSE S18 (Atomic Polarizabilities) Definition Mol-In Sample
M3D147 3D-MoRSE S19 (Atomic Polarizabilities) Definition Mol-In Sample
M3D148 3D-MoRSE S20 (Atomic Polarizabilities) Definition Mol-In Sample
M3D149 3D-MoRSE S21 (Atomic Polarizabilities) Definition Mol-In Sample
M3D150 3D-MoRSE S22 (Atomic Polarizabilities) Definition Mol-In Sample
M3D151 3D-MoRSE S23 (Atomic Polarizabilities) Definition Mol-In Sample
M3D152 3D-MoRSE S24 (Atomic Polarizabilities) Definition Mol-In Sample
M3D153 3D-MoRSE S25 (Atomic Polarizabilities) Definition Mol-In Sample
M3D154 3D-MoRSE S26 (Atomic Polarizabilities) Definition Mol-In Sample
M3D155 3D-MoRSE S27 (Atomic Polarizabilities) Definition Mol-In Sample
M3D156 3D-MoRSE S28 (Atomic Polarizabilities) Definition Mol-In Sample
M3D157 3D-MoRSE S29 (Atomic Polarizabilities) Definition Mol-In Sample
M3D158 3D-MoRSE S30 (Atomic Polarizabilities) Definition Mol-In Sample
M3D159 3D-MoRSE S31 (Atomic Polarizabilities) Definition Mol-In Sample
M3D160 3D-MoRSE S32 (Atomic Polarizabilities) Definition Mol-In Sample
*From Mol-Instincts database.

WHIM Descriptors (99)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “15. WHIM descriptors”

Code# Data Name Determined by* Samples
MWD1 1st Comp. Directional WHIM Size (Unweighted) Definition Mol-In Sample
MWD2 2nd Comp. Directional WHIM Size (Unweighted) Definition Mol-In Sample
MWD3 3rd Comp. Directional WHIM Size (Unweighted) Definition Mol-In Sample
MWD4 1st Comp. Directional WHIM Shape (Unweighted) Definition Mol-In Sample
MWD5 2nd Comp. Directional WHIM Shape (Unweighted) Definition Mol-In Sample
MWD6 1st Comp. Directional WHIM Symmetry (Unweighted) Definition Mol-In Sample
MWD7 2nd Comp. Directional WHIM Symmetry (Unweighted) Definition Mol-In Sample
MWD8 3rd Comp. Directional WHIM Symmetry (Unweighted) Definition Mol-In Sample
MWD9 1st Comp. Directional WHIM Accessibility (Unweighted) Definition Mol-In Sample
MWD10 2nd Comp. Directional WHIM Accessibility (Unweighted) Definition Mol-In Sample
MWD11 3rd Comp. Directional WHIM Accessibility (Unweighted) Definition Mol-In Sample
MWD12 1st Comp. Directional WHIM Size (Atomic Masses) Definition Mol-In Sample
MWD13 2nd Comp. Directional WHIM Size (Atomic Masses) Definition Mol-In Sample
MWD14 3rd Comp. Directional WHIM Size (Atomic Masses) Definition Mol-In Sample
MWD15 1st Comp. Directional WHIM Shape (Atomic Masses) Definition Mol-In Sample
MWD16 2nd Comp. Directional WHIM Shape (Atomic Masses) Definition Mol-In Sample
MWD17 1st Comp. Directional WHIM Symmetry (Atomic Masses) Definition Mol-In Sample
MWD18 2nd Comp. Directional WHIM Symmetry (Atomic Masses) Definition Mol-In Sample
MWD19 3rd Comp. Directional WHIM Symmetry (Atomic Masses) Definition Mol-In Sample
MWD20 1st Comp. Directional WHIM Accessibility (Atomic Masses) Definition Mol-In Sample
MWD21 2nd Comp. Directional WHIM Accessibility (Atomic Masses) Definition Mol-In Sample
MWD22 3rd Comp. Directional WHIM Accessibility (Atomic Masses) Definition Mol-In Sample
MWD23 1st Comp. Directional WHIM Size (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD24 2nd Comp. Directional WHIM Size (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD25 3rd Comp. Directional WHIM Size (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD26 1st Comp. Directional WHIM Shape (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD27 2nd Comp. Directional WHIM Shape (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD28 1st Comp. Directional WHIM Symmetry (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD29 2nd Comp. Directional WHIM Symmetry (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD30 3rd Comp. Directional WHIM Symmetry (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD31 1st Comp. Directional WHIM Accessibility (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD32 2nd Comp. Directional WHIM Accessibility (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD33 3rd Comp. Directional WHIM Accessibility (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD34 1st Comp. Directional WHIM Size (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD35 2nd Comp. Directional WHIM Size (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD36 3rd Comp. Directional WHIM Size (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD37 1st Comp. Directional WHIM Shape (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD38 2nd Comp. Directional WHIM Shape (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD39 1st Comp. Directional WHIM Symmetry (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD40 2nd Comp. Directional WHIM Symmetry (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD41 3rd Comp. Directional WHIM Symmetry (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD42 1st Comp. Directional WHIM Accessibility (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD43 2nd Comp. Directional WHIM Accessibility (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD44 3rd Comp. Directional WHIM Accessibility (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD45 1st Comp. Directional WHIM Size (Atomic Polarizabilities) Definition Mol-In Sample
MWD46 2nd Comp. Directional WHIM Size (Atomic Polarizabilities) Definition Mol-In Sample
MWD47 3rd Comp. Directional WHIM Size (Atomic Polarizabilities) Definition Mol-In Sample
MWD48 1st Comp. Directional WHIM Shape (Atomic Polarizabilities) Definition Mol-In Sample
MWD49 2nd Comp. Directional WHIM Shape (Atomic Polarizabilities) Definition Mol-In Sample
MWD50 1st Comp. Directional WHIM Symmetry (Atomic Polarizabilities) Definition Mol-In Sample
MWD51 2nd Comp. Directional WHIM Symmetry (Atomic Polarizabilities) Definition Mol-In Sample
MWD52 3rd Comp. Directional WHIM Symmetry (Atomic Polarizabilities) Definition Mol-In Sample
MWD53 1st Comp. Directional WHIM Accessibility (Atomic Polarizabilities) Definition Mol-In Sample
MWD54 2nd Comp. Directional WHIM Accessibility (Atomic Polarizabilities) Definition Mol-In Sample
MWD55 3rd Comp. Directional WHIM Accessibility (Atomic Polarizabilities) Definition Mol-In Sample
MWD56 1st Comp. Directional WHIM Size (Atomic Electro-Topological States) Definition Mol-In Sample
MWD57 2nd Comp. Directional WHIM Size (Atomic Electro-Topological States) Definition Mol-In Sample
MWD58 3rd Comp. Directional WHIM Size (Atomic Electro-Topological States) Definition Mol-In Sample
MWD59 1st Comp. Directional WHIM Shape (Atomic Electro-Topological States) Definition Mol-In Sample
MWD60 2nd Comp. Directional WHIM Shape (Atomic Electro-Topological States) Definition Mol-In Sample
MWD61 1st Comp. Directional WHIM Symmetry (Atomic Electro-Topological States) Definition Mol-In Sample
MWD62 2nd Comp. Directional WHIM Symmetry (Atomic Electro-Topological States) Definition Mol-In Sample
MWD63 3rd Comp. Directional WHIM Symmetry (Atomic Electro-Topological States) Definition Mol-In Sample
MWD64 1st Comp. Directional WHIM Accessibility (Atomic Electro-Topological States) Definition Mol-In Sample
MWD65 2nd Comp. Directional WHIM Accessibility (Atomic Electro-Topological States) Definition Mol-In Sample
MWD66 3rd Comp. Directional WHIM Accessibility (Atomic Electro-Topological States) Definition Mol-In Sample
MWD67 WHIM Total Size T (Unweighted) Definition Mol-In Sample
MWD68 WHIM Total Size T (Atomic Masses) Definition Mol-In Sample
MWD69 WHIM Total Size T (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD70 WHIM Total Size T (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD71 WHIM Total Size T (Atomic Polarizabilities) Definition Mol-In Sample
MWD72 WHIM Total Size T (Atomic Electro-Topological States) Definition Mol-In Sample
MWD73 WHIM Total Size A (Unweighted) Definition Mol-In Sample
MWD74 WHIM Total Size A (Atomic Masses) Definition Mol-In Sample
MWD75 WHIM Total Size A (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD76 WHIM Total Size A (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD77 WHIM Total Size A (Atomic Polarizabilities) Definition Mol-In Sample
MWD78 WHIM Total Size A (Atomic Electro-Topological States) Definition Mol-In Sample
MWD79 WHIM Total Symmetry (Unweighted) Definition Mol-In Sample
MWD80 WHIM Total Symmetry (Atomic Masses) Definition Mol-In Sample
MWD81 WHIM Total Symmetry (Atomic Electro-Topological States) Definition Mol-In Sample
MWD82 WHIM Global Shape (Unweighted) Definition Mol-In Sample
MWD83 WHIM Global Shape (Atomic Masses) Definition Mol-In Sample
MWD84 WHIM Global Shape (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD85 WHIM Global Shape (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD86 WHIM Global Shape (Atomic Polarizabilities) Definition Mol-In Sample
MWD87 WHIM Global Shape (Atomic Electro-Topological States) Definition Mol-In Sample
MWD88 WHIM Total Accessibility (Unweighted) Definition Mol-In Sample
MWD89 WHIM Total Accessibility (Atomic Masses) Definition Mol-In Sample
MWD90 WHIM Total Accessibility (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD91 WHIM Total Accessibility (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD92 WHIM Total Accessibility (Atomic Polarizabilities) Definition Mol-In Sample
MWD93 WHIM Total Accessibility (Atomic Electro-Topological States) Definition Mol-In Sample
MWD94 WHIM Total Size V (Unweighted) Definition Mol-In Sample
MWD95 WHIM Total Size V (Atomic Masses) Definition Mol-In Sample
MWD96 WHIM Total Size V (Atomic van der Waals Volumes) Definition Mol-In Sample
MWD97 WHIM Total Size V (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MWD98 WHIM Total Size V (Atomic Polarizabilities) Definition Mol-In Sample
MWD99 WHIM Total Size V (Atomic Electro-Topological States) Definition Mol-In Sample
*From Mol-Instincts database.

GETAWAY Descriptors (197)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “16. GETAWAY descriptors”

Code# Data Name Determined by* Samples
MGW1 GETAWAY Total Information Content Definition Mol-In Sample
MGW2 GETAWAY Standardized Information Content Definition Mol-In Sample
MGW3 GETAWAY Mean Information Content Definition Mol-In Sample
MGW4 GETAWAY Geometric Mean Definition Mol-In Sample
MGW5 GETAWAY H K0 (Unweighted) Definition Mol-In Sample
MGW6 GETAWAY H K1 (Unweighted) Definition Mol-In Sample
MGW7 GETAWAY H K2 (Unweighted) Definition Mol-In Sample
MGW8 GETAWAY H K3 (Unweighted) Definition Mol-In Sample
MGW9 GETAWAY H K4 (Unweighted) Definition Mol-In Sample
MGW10 GETAWAY H K5 (Unweighted) Definition Mol-In Sample
MGW11 GETAWAY H K6 (Unweighted) Definition Mol-In Sample
MGW12 GETAWAY H K7 (Unweighted) Definition Mol-In Sample
MGW13 GETAWAY H K8 (Unweighted) Definition Mol-In Sample
MGW14 GETAWAY H Total (Unweighted) Definition Mol-In Sample
MGW15 GETAWAY HATS K0 (Unweighted) Definition Mol-In Sample
MGW16 GETAWAY HATS K1 (Unweighted) Definition Mol-In Sample
MGW17 GETAWAY HATS K2 (Unweighted) Definition Mol-In Sample
MGW18 GETAWAY HATS K3 (Unweighted) Definition Mol-In Sample
MGW19 GETAWAY HATS K4 (Unweighted) Definition Mol-In Sample
MGW20 GETAWAY HATS K5 (Unweighted) Definition Mol-In Sample
MGW21 GETAWAY HATS K6 (Unweighted) Definition Mol-In Sample
MGW22 GETAWAY HATS K7 (Unweighted) Definition Mol-In Sample
MGW23 GETAWAY HATS K8 (Unweighted) Definition Mol-In Sample
MGW24 GETAWAY HATS Total (Unweighted) Definition Mol-In Sample
MGW25 GETAWAY H K0 (Atomic Masses) Definition Mol-In Sample
MGW26 GETAWAY H K1 (Atomic Masses) Definition Mol-In Sample
MGW27 GETAWAY H K2 (Atomic Masses) Definition Mol-In Sample
MGW28 GETAWAY H K3 (Atomic Masses) Definition Mol-In Sample
MGW29 GETAWAY H K4 (Atomic Masses) Definition Mol-In Sample
MGW30 GETAWAY H K5 (Atomic Masses) Definition Mol-In Sample
MGW31 GETAWAY H K6 (Atomic Masses) Definition Mol-In Sample
MGW32 GETAWAY H K7 (Atomic Masses) Definition Mol-In Sample
MGW33 GETAWAY H K8 (Atomic Masses) Definition Mol-In Sample
MGW34 GETAWAY H Total (Atomic Masses) Definition Mol-In Sample
MGW35 GETAWAY HATS K0 (Atomic Masses) Definition Mol-In Sample
MGW36 GETAWAY HATS K1 (Atomic Masses) Definition Mol-In Sample
MGW37 GETAWAY HATS K2 (Atomic Masses) Definition Mol-In Sample
MGW38 GETAWAY HATS K3 (Atomic Masses) Definition Mol-In Sample
MGW39 GETAWAY HATS K4 (Atomic Masses) Definition Mol-In Sample
MGW40 GETAWAY HATS K5 (Atomic Masses) Definition Mol-In Sample
MGW41 GETAWAY HATS K6 (Atomic Masses) Definition Mol-In Sample
MGW42 GETAWAY HATS K7 (Atomic Masses) Definition Mol-In Sample
MGW43 GETAWAY HATS K8 (Atomic Masses) Definition Mol-In Sample
MGW44 GETAWAY HATS Total (Atomic Masses) Definition Mol-In Sample
MGW45 GETAWAY H K0 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW46 GETAWAY H K1 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW47 GETAWAY H K2 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW48 GETAWAY H K3 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW49 GETAWAY H K4 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW50 GETAWAY H K5 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW51 GETAWAY H K6 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW52 GETAWAY H K7 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW53 GETAWAY H K8 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW54 GETAWAY H Total (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW55 GETAWAY HATS K0 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW56 GETAWAY HATS K1 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW57 GETAWAY HATS K2 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW58 GETAWAY HATS K3 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW59 GETAWAY HATS K4 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW60 GETAWAY HATS K5 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW61 GETAWAY HATS K6 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW62 GETAWAY HATS K7 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW63 GETAWAY HATS K8 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW64 GETAWAY HATS Total (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW65 GETAWAY H K0 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW66 GETAWAY H K1 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW67 GETAWAY H K2 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW68 GETAWAY H K3 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW69 GETAWAY H K4 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW70 GETAWAY H K5 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW71 GETAWAY H K6 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW72 GETAWAY H K7 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW73 GETAWAY H K8 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW74 GETAWAY H Total (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW75 GETAWAY HATS K0 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW76 GETAWAY HATS K1 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW77 GETAWAY HATS K2 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW78 GETAWAY HATS K3 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW79 GETAWAY HATS K4 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW80 GETAWAY HATS K5 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW81 GETAWAY HATS K6 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW82 GETAWAY HATS K7 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW83 GETAWAY HATS K8 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW84 GETAWAY HATS Total (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW85 GETAWAY H K0 (Atomic Polarizabilities) Definition Mol-In Sample
MGW86 GETAWAY H K1 (Atomic Polarizabilities) Definition Mol-In Sample
MGW87 GETAWAY H K2 (Atomic Polarizabilities) Definition Mol-In Sample
MGW88 GETAWAY H K3 (Atomic Polarizabilities) Definition Mol-In Sample
MGW89 GETAWAY H K4 (Atomic Polarizabilities) Definition Mol-In Sample
MGW90 GETAWAY H K5 (Atomic Polarizabilities) Definition Mol-In Sample
MGW91 GETAWAY H K6 (Atomic Polarizabilities) Definition Mol-In Sample
MGW92 GETAWAY H K7 (Atomic Polarizabilities) Definition Mol-In Sample
MGW93 GETAWAY H K8 (Atomic Polarizabilities) Definition Mol-In Sample
MGW94 GETAWAY H Total (Atomic Polarizabilities) Definition Mol-In Sample
MGW95 GETAWAY HATS K0 (Atomic Polarizabilities) Definition Mol-In Sample
MGW96 GETAWAY HATS K1 (Atomic Polarizabilities) Definition Mol-In Sample
MGW97 GETAWAY HATS K2 (Atomic Polarizabilities) Definition Mol-In Sample
MGW98 GETAWAY HATS K3 (Atomic Polarizabilities) Definition Mol-In Sample
MGW99 GETAWAY HATS K4 (Atomic Polarizabilities) Definition Mol-In Sample
MGW100 GETAWAY HATS K5 (Atomic Polarizabilities) Definition Mol-In Sample
MGW101 GETAWAY HATS K6 (Atomic Polarizabilities) Definition Mol-In Sample
MGW102 GETAWAY HATS K7 (Atomic Polarizabilities) Definition Mol-In Sample
MGW103 GETAWAY HATS K8 (Atomic Polarizabilities) Definition Mol-In Sample
MGW104 GETAWAY HATS Total (Atomic Polarizabilities) Definition Mol-In Sample
MGW105 GETAWAY R Matrix Connectivity Definition Mol-In Sample
MGW106 GETAWAY R Matrix Avg Row Sum Definition Mol-In Sample
MGW107 GETAWAY R Matrix 1st Eigenvalue Definition Mol-In Sample
MGW108 GETAWAY R K1 (Unweighted) Definition Mol-In Sample
MGW109 GETAWAY R K2 (Unweighted) Definition Mol-In Sample
MGW110 GETAWAY R K3 (Unweighted) Definition Mol-In Sample
MGW111 GETAWAY R K4 (Unweighted) Definition Mol-In Sample
MGW112 GETAWAY R K5 (Unweighted) Definition Mol-In Sample
MGW113 GETAWAY R K6 (Unweighted) Definition Mol-In Sample
MGW114 GETAWAY R K7 (Unweighted) Definition Mol-In Sample
MGW115 GETAWAY R K8 (Unweighted) Definition Mol-In Sample
MGW116 GETAWAY R Total (Unweighted) Definition Mol-In Sample
MGW117 GETAWAY R Max K1 (Unweighted) Definition Mol-In Sample
MGW118 GETAWAY R Max K2 (Unweighted) Definition Mol-In Sample
MGW119 GETAWAY R Max K3 (Unweighted) Definition Mol-In Sample
MGW120 GETAWAY R Max K4 (Unweighted) Definition Mol-In Sample
MGW121 GETAWAY R Max K5 (Unweighted) Definition Mol-In Sample
MGW122 GETAWAY R Max K6 (Unweighted) Definition Mol-In Sample
MGW123 GETAWAY R Max K7 (Unweighted) Definition Mol-In Sample
MGW124 GETAWAY R Max K8 (Unweighted) Definition Mol-In Sample
MGW125 GETAWAY R Max (Unweighted) Definition Mol-In Sample
MGW126 GETAWAY R K1 (Atomic Masses) Definition Mol-In Sample
MGW127 GETAWAY R K2 (Atomic Masses) Definition Mol-In Sample
MGW128 GETAWAY R K3 (Atomic Masses) Definition Mol-In Sample
MGW129 GETAWAY R K4 (Atomic Masses) Definition Mol-In Sample
MGW130 GETAWAY R K5 (Atomic Masses) Definition Mol-In Sample
MGW131 GETAWAY R K6 (Atomic Masses) Definition Mol-In Sample
MGW132 GETAWAY R K7 (Atomic Masses) Definition Mol-In Sample
MGW133 GETAWAY R K8 (Atomic Masses) Definition Mol-In Sample
MGW134 GETAWAY R Total (Atomic Masses) Definition Mol-In Sample
MGW135 GETAWAY R Max K1 (Atomic Masses) Definition Mol-In Sample
MGW136 GETAWAY R Max K2 (Atomic Masses) Definition Mol-In Sample
MGW137 GETAWAY R Max K3 (Atomic Masses) Definition Mol-In Sample
MGW138 GETAWAY R Max K4 (Atomic Masses) Definition Mol-In Sample
MGW139 GETAWAY R Max K5 (Atomic Masses) Definition Mol-In Sample
MGW140 GETAWAY R Max K6 (Atomic Masses) Definition Mol-In Sample
MGW141 GETAWAY R Max K7 (Atomic Masses) Definition Mol-In Sample
MGW142 GETAWAY R Max K8 (Atomic Masses) Definition Mol-In Sample
MGW143 GETAWAY R Max (Atomic Masses) Definition Mol-In Sample
MGW144 GETAWAY R K1 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW145 GETAWAY R K2 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW146 GETAWAY R K3 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW147 GETAWAY R K4 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW148 GETAWAY R K5 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW149 GETAWAY R K6 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW150 GETAWAY R K7 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW151 GETAWAY R K8 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW152 GETAWAY R Total (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW153 GETAWAY R Max K1 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW154 GETAWAY R Max K2 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW155 GETAWAY R Max K3 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW156 GETAWAY R Max K4 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW157 GETAWAY R Max K5 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW158 GETAWAY R Max K6 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW159 GETAWAY R Max K7 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW160 GETAWAY R Max K8 (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW161 GETAWAY R Max (Atomic van der Waals Volumes) Definition Mol-In Sample
MGW162 GETAWAY R K1 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW163 GETAWAY R K2 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW164 GETAWAY R K3 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW165 GETAWAY R K4 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW166 GETAWAY R K5 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW167 GETAWAY R K6 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW168 GETAWAY R K7 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW169 GETAWAY R K8 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW170 GETAWAY R Total (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW171 GETAWAY R Max K1 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW172 GETAWAY R Max K2 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW173 GETAWAY R Max K3 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW174 GETAWAY R Max K4 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW175 GETAWAY R Max K5 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW176 GETAWAY R Max K6 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW177 GETAWAY R Max K7 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW178 GETAWAY R Max K8 (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW179 GETAWAY R Max (Atomic Sanderson Electronegativities) Definition Mol-In Sample
MGW180 GETAWAY R K1 (Atomic Polarizabilities) Definition Mol-In Sample
MGW181 GETAWAY R K2 (Atomic Polarizabilities) Definition Mol-In Sample
MGW182 GETAWAY R K3 (Atomic Polarizabilities) Definition Mol-In Sample
MGW183 GETAWAY R K4 (Atomic Polarizabilities) Definition Mol-In Sample
MGW184 GETAWAY R K5 (Atomic Polarizabilities) Definition Mol-In Sample
MGW185 GETAWAY R K6 (Atomic Polarizabilities) Definition Mol-In Sample
MGW186 GETAWAY R K7 (Atomic Polarizabilities) Definition Mol-In Sample
MGW187 GETAWAY R K8 (Atomic Polarizabilities) Definition Mol-In Sample
MGW188 GETAWAY R Total (Atomic Polarizabilities) Definition Mol-In Sample
MGW189 GETAWAY R Max K1 (Atomic Polarizabilities) Definition Mol-In Sample
MGW190 GETAWAY R Max K2 (Atomic Polarizabilities) Definition Mol-In Sample
MGW191 GETAWAY R Max K3 (Atomic Polarizabilities) Definition Mol-In Sample
MGW192 GETAWAY R Max K4 (Atomic Polarizabilities) Definition Mol-In Sample
MGW193 GETAWAY R Max K5 (Atomic Polarizabilities) Definition Mol-In Sample
MGW194 GETAWAY R Max K6 (Atomic Polarizabilities) Definition Mol-In Sample
MGW195 GETAWAY R Max K7 (Atomic Polarizabilities) Definition Mol-In Sample
MGW196 GETAWAY R Max K8 (Atomic Polarizabilities) Definition Mol-In Sample
MGW197 GETAWAY R Max (Atomic Polarizabilities) Definition Mol-In Sample
*From Mol-Instincts database.

Functional Group Counts (130)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “17. Functional group counts”

Code# Data Name Determined by* Samples
MFG1 Number of Terminal Primary C(sp3) Definition Mol-In Sample
MFG2 Number of Total Secondary C(sp3) Definition Mol-In Sample
MFG3 Number of Total Tertiary C(sp3) Definition Mol-In Sample
MFG4 Number of Total Quaternary C(sp3) Definition Mol-In Sample
MFG5 Number of Ring Secondary C(sp3) Definition Mol-In Sample
MFG6 Number of Ring Tertiary C(sp3) Definition Mol-In Sample
MFG7 Number of Ring Quaternary C(sp3) Definition Mol-In Sample
MFG8 Number of Aromatic C(sp2) Definition Mol-In Sample
MFG9 Number of Unsubstituted Benzene C(sp2) Definition Mol-In Sample
MFG10 Number of Substituted Benzene C(sp2) Definition Mol-In Sample
MFG11 Number of Non-Aromatic Conjugated C(sp2) Definition Mol-In Sample
MFG12 Number of Terminal Primary C(sp2) Definition Mol-In Sample
MFG13 Number of Aliphatic Secondary C(sp2) Definition Mol-In Sample
MFG14 Number of Aliphatic Tertiary C(sp2) Definition Mol-In Sample
MFG15 Number of Allenes Groups Definition Mol-In Sample
MFG16 Number of Terminal C(sp) Definition Mol-In Sample
MFG17 Number of Non-Terminal C(sp) Definition Mol-In Sample
MFG18 Number of Cyanates (Aliphatic) Definition Mol-In Sample
MFG19 Number of Cyanates (Aromatic) Definition Mol-In Sample
MFG20 Number of Isocyanates (Aliphatic) Definition Mol-In Sample
MFG21 Number of Isocyanates (Aromatic) Definition Mol-In Sample
MFG22 Number of Thiocyanates (Aliphatic) Definition Mol-In Sample
MFG23 Number of Thiocyanates (Aromatic) Definition Mol-In Sample
MFG24 Number of Isothiocyanates (Aliphatic) Definition Mol-In Sample
MFG25 Number of Isothiocyanates (Aromatic) Definition Mol-In Sample
MFG26 Number of Carboxylic Acids (Aliphatic) Definition Mol-In Sample
MFG27 Number of Carboxylic Acids (Aromatic) Definition Mol-In Sample
MFG28 Number of Esters (Aliphatic) Definition Mol-In Sample
MFG29 Number of Esters (Aromatic) Definition Mol-In Sample
MFG30 Number of Primary Amides (Aliphatic) Definition Mol-In Sample
MFG31 Number of Primary Amides (Aromatic) Definition Mol-In Sample
MFG32 Number of Secondary Amides (Aliphatic) Definition Mol-In Sample
MFG33 Number of Secondary Amides (Aromatic) Definition Mol-In Sample
MFG34 Number of Tertiary Amides (Aliphatic) Definition Mol-In Sample
MFG35 Number of Tertiary Amides (Aromatic) Definition Mol-In Sample
MFG36 Number of (Thio-) Carbamates (Aliphatic) Definition Mol-In Sample
MFG37 Number of (Thio-) Carbamates (Aromatic) Definition Mol-In Sample
MFG38 Number of Thioacids (Aliphatic) Definition Mol-In Sample
MFG39 Number of Thioacids (Aromatic) Definition Mol-In Sample
MFG40 Number of Dithioacids (Aliphatic) Definition Mol-In Sample
MFG41 Number of Dithioacids (Aromatic) Definition Mol-In Sample
MFG42 Number of Thioesters (Aliphatic) Definition Mol-In Sample
MFG43 Number of Thioesters (Aromatic) Definition Mol-In Sample
MFG44 Number of Dithioesters (Aliphatic) Definition Mol-In Sample
MFG45 Number of Dithioesters (Aromatic) Definition Mol-In Sample
MFG46 Number of Aldehydes (Aliphatic) Definition Mol-In Sample
MFG47 Number of Aldehydes (Aromatic) Definition Mol-In Sample
MFG48 Number of Ketones (Aliphatic) Definition Mol-In Sample
MFG49 Number of Ketones (Aromatic) Definition Mol-In Sample
MFG50 Number of Urea (-Thio) Derivatives Definition Mol-In Sample
MFG51 Number of Carbonate (-Thio) Derivatives Definition Mol-In Sample
MFG52 Number of Amidine Derivatives Definition Mol-In Sample
MFG53 Number of Guanidine Derivatives Definition Mol-In Sample
MFG54 Number of Imines (Aliphatic) Definition Mol-In Sample
MFG55 Number of Imines (Aromatic) Definition Mol-In Sample
MFG56 Number of Oximes (Aliphatic) Definition Mol-In Sample
MFG57 Number of Oximes (Aromatic) Definition Mol-In Sample
MFG58 Number of Primary Amines (Aliphatic) Definition Mol-In Sample
MFG59 Number of Primary Amines (Aromatic) Definition Mol-In Sample
MFG60 Number of Secondary Amines (Aliphatic) Definition Mol-In Sample
MFG61 Number of Secondary Amines (Aromatic) Definition Mol-In Sample
MFG62 Number of Tertiary Amines (Aliphatic) Definition Mol-In Sample
MFG63 Number of Tertiary Amines (Aromatic) Definition Mol-In Sample
MFG64 Number of N Hydrazines Definition Mol-In Sample
MFG65 Number of N Azo-Derivatives Definition Mol-In Sample
MFG66 Number of Nitriles (Aliphatic) Definition Mol-In Sample
MFG67 Number of Nitriles (Aromatic) Definition Mol-In Sample
MFG68 Number of Positively Charged N Definition Mol-In Sample
MFG69 Number of Quaternary N Definition Mol-In Sample
MFG70 Number of Hydroxylamines (Aliphatic) Definition Mol-In Sample
MFG71 Number of Hydroxylamines (Aromatic) Definition Mol-In Sample
MFG72 Number of N-Nitroso Groups (Aliphatic) Definition Mol-In Sample
MFG73 Number of N-Nitroso Groups (Aromatic) Definition Mol-In Sample
MFG74 Number of Nitroso Groups (Aliphatic) Definition Mol-In Sample
MFG75 Number of Nitroso Groups (Aromatic) Definition Mol-In Sample
MFG76 Number of Nitro Groups (Aliphatic) Definition Mol-In Sample
MFG77 Number of Nitro Groups (Aromatic) Definition Mol-In Sample
MFG78 Number of Imides Definition Mol-In Sample
MFG79 Number of Hydrazones Definition Mol-In Sample
MFG80 Number of Hydroxyl Groups Definition Mol-In Sample
MFG81 Number of Aromatic Hydroxyls Definition Mol-In Sample
MFG82 Number of Primary Alcohols Definition Mol-In Sample
MFG83 Number of Secondary Alcohols Definition Mol-In Sample
MFG84 Number of Tertiary Alcohols Definition Mol-In Sample
MFG85 Number of Ethers (Aliphatic) Definition Mol-In Sample
MFG86 Number of Ethers (Aromatic) Definition Mol-In Sample
MFG87 Number of Anhydrides (Thio-) Definition Mol-In Sample
MFG88 Number of Water Molecules Definition Mol-In Sample
MFG89 Number of Thiols Definition Mol-In Sample
MFG90 Number of Thioketones Definition Mol-In Sample
MFG91 Number of Sulfides Definition Mol-In Sample
MFG92 Number of Disulfides Definition Mol-In Sample
MFG93 Number of Sulfoxides Definition Mol-In Sample
MFG94 Number of Sulfones Definition Mol-In Sample
MFG95 Number of Sulfenic (Thio-) Acids Definition Mol-In Sample
MFG96 Number of Sulfinic (Thio-/Dithio-) Acids Definition Mol-In Sample
MFG97 Number of Sulfonic (Thio-/Dithio-) Acids Definition Mol-In Sample
MFG98 Number of Sulfuric (Thio-/Dithio-) Acids Definition Mol-In Sample
MFG99 Number of Sulfites (Thio-/Dithio-) Definition Mol-In Sample
MFG100 Number of Sulfonates (Thio-/Dithio-) Definition Mol-In Sample
MFG101 Number of Sulfates (Thio-/Dithio-) Definition Mol-In Sample
MFG102 Number of Sulfonamides/Sulfinamides/Sulfenamides (Thio-/Dithio-) Definition Mol-In Sample
MFG103 Number of Aziridines Definition Mol-In Sample
MFG104 Number of Oxiranes Definition Mol-In Sample
MFG105 Number of Thiranes Definition Mol-In Sample
MFG106 Number of Azetidines Definition Mol-In Sample
MFG107 Number of Oxetanes Definition Mol-In Sample
MFG108 Number of Thioethanes Definition Mol-In Sample
MFG109 Number of Pyrrolidines Definition Mol-In Sample
MFG110 Number of Oxolanes Definition Mol-In Sample
MFG111 Number of th-Thiophenes Definition Mol-In Sample
MFG112 Number of Pyrroles Definition Mol-In Sample
MFG113 Number of Pyrazoles Definition Mol-In Sample
MFG114 Number of Imidazoles Definition Mol-In Sample
MFG115 Number of Furanes Definition Mol-In Sample
MFG116 Number of Thiophenes Definition Mol-In Sample
MFG117 Number of Oxazoles Definition Mol-In Sample
MFG118 Number of Isoxazoles Definition Mol-In Sample
MFG119 Number of Thiazoles Definition Mol-In Sample
MFG120 Number of Isothiazoles Definition Mol-In Sample
MFG121 Number of Triazoles Definition Mol-In Sample
MFG122 Number of Pyridines Definition Mol-In Sample
MFG123 Number of Pyridazines Definition Mol-In Sample
MFG124 Number of Pyrimidines Definition Mol-In Sample
MFG125 Number of Pyrazines Definition Mol-In Sample
MFG126 Number of 135-Triazines Definition Mol-In Sample
MFG127 Number of 124-Triazines Definition Mol-In Sample
MFG128 Number of Donor Atoms for H-Bonds (N and O) Definition Mol-In Sample
MFG129 Number of Acceptor Atoms for H-Bonds (N,O,F) Definition Mol-In Sample
MFG130 Number of Intramolecular H-Bonds Definition Mol-In Sample
*From Mol-Instincts database.

Atom-Centred Fragments (80)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “18. Atom-centred fragments”

Code# Data Name Determined by* Samples
MAF1 CH3R / CH4 Definition Mol-In Sample
MAF2 CH2R2 Definition Mol-In Sample
MAF3 CHR3 Definition Mol-In Sample
MAF4 CR4 Definition Mol-In Sample
MAF5 CH3X Definition Mol-In Sample
MAF6 CH2RX Definition Mol-In Sample
MAF7 CH2X2 Definition Mol-In Sample
MAF8 CHR2X Definition Mol-In Sample
MAF9 CHRX2 Definition Mol-In Sample
MAF10 CHX3 Definition Mol-In Sample
MAF11 CR3X Definition Mol-In Sample
MAF12 CR2X2 Definition Mol-In Sample
MAF13 CRX3 Definition Mol-In Sample
MAF14 CX4 Definition Mol-In Sample
MAF15 =CH2 Definition Mol-In Sample
MAF16 =CHR Definition Mol-In Sample
MAF17 =CR2 Definition Mol-In Sample
MAF18 =CHX Definition Mol-In Sample
MAF19 =CRX Definition Mol-In Sample
MAF20 =CX2 Definition Mol-In Sample
MAF21 #CH Definition Mol-In Sample
MAF22 #CR / R=C=R Definition Mol-In Sample
MAF23 #CX Definition Mol-In Sample
MAF24 R--CH--R Definition Mol-In Sample
MAF25 R--CR--R Definition Mol-In Sample
MAF26 R--CX--R Definition Mol-In Sample
MAF27 R--CH--X Definition Mol-In Sample
MAF28 R--CR--X Definition Mol-In Sample
MAF29 R--CX--X Definition Mol-In Sample
MAF30 X--CH--X Definition Mol-In Sample
MAF31 X--CR--X Definition Mol-In Sample
MAF32 X--CX--X Definition Mol-In Sample
MAF33 R--CH..X Definition Mol-In Sample
MAF34 R--CR..X Definition Mol-In Sample
MAF35 R--CX..X Definition Mol-In Sample
MAF36 Al-CH=X Definition Mol-In Sample
MAF37 Ar-CH=X Definition Mol-In Sample
MAF38 Al-C(=X)-Al Definition Mol-In Sample
MAF39 Ar-C(=X)-R Definition Mol-In Sample
MAF40 R-C(=X)-X / R-C#X / X=C=X Definition Mol-In Sample
MAF41 X-C(=X)-X Definition Mol-In Sample
MAF42 X--CH..X Definition Mol-In Sample
MAF43 X--CR..X Definition Mol-In Sample
MAF44 X--CX..X Definition Mol-In Sample
MAF45 H Attached to C0(sp3) no X Attached to Next C Definition Mol-In Sample
MAF46 H Attached to C1(sp3) / C0(sp2) Definition Mol-In Sample
MAF47 H Attached to C2(sp3) / C1(sp2) / C0(sp) Definition Mol-In Sample
MAF48 H Attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp) Definition Mol-In Sample
MAF49 H Attached to Heteroatom Definition Mol-In Sample
MAF50 H Attached to Alpha-C Definition Mol-In Sample
MAF51 H Attached to C0(sp3) with 1X Attached to Next C Definition Mol-In Sample
MAF52 H Attached to C0(sp3) with 2X Attached to Next C Definition Mol-In Sample
MAF53 H Attached to C0(sp3) with 3X Attached to Next C Definition Mol-In Sample
MAF54 H Attached to C0(sp3) with 4X Attached to Next C Definition Mol-In Sample
MAF55 Alcohol Definition Mol-In Sample
MAF56 Phenol / Enol / Carboxyl OH Definition Mol-In Sample
MAF57 =O Definition Mol-In Sample
MAF58 Al-O-Al Definition Mol-In Sample
MAF59 Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X Definition Mol-In Sample
MAF60 O-- Definition Mol-In Sample
MAF61 R-O-O-R Definition Mol-In Sample
MAF62 Al-NH2 Definition Mol-In Sample
MAF63 Al2-NH Definition Mol-In Sample
MAF64 Al3-N Definition Mol-In Sample
MAF65 Ar-NH2 / X-NH2 Definition Mol-In Sample
MAF66 Ar-NH-Al Definition Mol-In Sample
MAF67 Ar-NAl2 Definition Mol-In Sample
MAF68 RCO-N< / >N-X=X Definition Mol-In Sample
MAF69 Ar2NH / Ar3N / Ar2N-Al / R..N..R Definition Mol-In Sample
MAF70 R#N / R=N- Definition Mol-In Sample
MAF71 R--N--R / R--N--X Definition Mol-In Sample
MAF72 Ar-NO2 / R--N(--R)--O / RO-NO Definition Mol-In Sample
MAF73 Al-NO2 Definition Mol-In Sample
MAF74 Ar-N=X / X-N=X Definition Mol-In Sample
MAF75 N+ (Positively Charged) Definition Mol-In Sample
MAF76 R-SH Definition Mol-In Sample
MAF77 R2S / RS-SR Definition Mol-In Sample
MAF78 R=S Definition Mol-In Sample
MAF79 R-SO-R Definition Mol-In Sample
MAF80 R-SO2-R Definition Mol-In Sample
*From Mol-Instincts database.

Charge Descriptors (14)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “19. Charge descriptors”

Code# Data Name Determined by* Samples
MCH1 Maximum Positive Charge Definition Mol-In Sample
MCH2 Maximum Negative Charge Definition Mol-In Sample
MCH3 Total Positive Charge Definition Mol-In Sample
MCH4 Total Negative Charge Definition Mol-In Sample
MCH5 Total Absolute Charge Definition Mol-In Sample
MCH6 Mean Absolute Charge Definition Mol-In Sample
MCH7 Total Squared Charge Definition Mol-In Sample
MCH8 Relative Positive Charge Definition Mol-In Sample
MCH9 Relative Negative Charge Definition Mol-In Sample
MCH10 Submolecular Polarity Parameter Definition Mol-In Sample
MCH11 Topological Electronic Descriptor Definition Mol-In Sample
MCH12 Topological Electronic Descriptor (Bond Restricted) Definition Mol-In Sample
MCH13 Partial Charge Weighted Topological Electronic Descriptor Definition Mol-In Sample
MCH14 Local Dipole Index Definition Mol-In Sample
*From Mol-Instincts database.

Molecular Properties (26)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “20. Molecular properties”

Code# Data Name Determined by* Samples
MMP1 Unsaturation Index Definition Mol-In Sample
MMP2 Hydrophilic Factor Definition Mol-In Sample
MMP3 Ghose-Crippen Molar Refractivity Definition Mol-In Sample
MMP4 Fragment-Based Polar Surface Area from N,O Polar Coefficients) Definition Mol-In Sample
MMP5 Fragment-Based Polar Surface Area from N,O,S,P Polar Coefficients) Definition Mol-In Sample
MMP6 Moriguchi Octanol-Water Partition Coefficient (Mlogp) Definition Mol-In Sample
MMP7 Squared Moriguchi Octanol-Water Partition Coefficient (Mlogp^2) Definition Mol-In Sample
MMP8 Ghose-Crippen Octanol-Water Partition Coefficient (Alogp) Definition Mol-In Sample
MMP9 Squared Ghose-Crippen Octanol-Water Partition Coefficient (Alogp^2) Definition Mol-In Sample
MMP10 Lipinski Alert Index Definition Mol-In Sample
MMP11 Ghose-Viswanadhan-Wendoloski Drug-Like (Covering 80%) Definition Mol-In Sample
MMP12 Ghose-Viswanadhan-Wendoloski Drug-Like (Covering 50%) Definition Mol-In Sample
MMP13 Ghose-Viswanadhan-Wendoloski Antiinflammatory (Covering 80%) Definition Mol-In Sample
MMP14 Ghose-Viswanadhan-Wendoloski Antiinflammatory (Covering 50%) Definition Mol-In Sample
MMP15 Ghose-Viswanadhan-Wendoloski Antidepressant (Covering 80%) Definition Mol-In Sample
MMP16 Ghose-Viswanadhan-Wendoloski Antidepressant (Covering 50%) Definition Mol-In Sample
MMP17 Ghose-Viswanadhan-Wendoloski Antipsychotic (Covering 80%) Definition Mol-In Sample
MMP18 Ghose-Viswanadhan-Wendoloski Antipsychotic (Covering 50%) Definition Mol-In Sample
MMP19 Ghose-Viswanadhan-Wendoloski Antihypertensive (Covering 80%) Definition Mol-In Sample
MMP20 Ghose-Viswanadhan-Wendoloski Antihypertensive (Covering 50%) Definition Mol-In Sample
MMP21 Ghose-Viswanadhan-Wendoloski Hypnotic (Covering 80%) Definition Mol-In Sample
MMP22 Ghose-Viswanadhan-Wendoloski Hypnotic (Covering 50%) Definition Mol-In Sample
MMP23 Ghose-Viswanadhan-Wendoloski Antineoplastic (Covering 80%) Definition Mol-In Sample
MMP24 Ghose-Viswanadhan-Wendoloski Antineoplastic (Covering 50%) Definition Mol-In Sample
MMP25 Ghose-Viswanadhan-Wendoloski Antiinfective (Covering 80%) Definition Mol-In Sample
MMP26 Ghose-Viswanadhan-Wendoloski Antiinfective (Covering 50%) Definition Mol-In Sample
*From Mol-Instincts database.

2D Binary Fingerprints (100)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “21. 2D binary fingerprints”

Code# Data Name Determined by* Samples
MBF1 Existence of C - C at Topological Distance 1 Definition Mol-In Sample
MBF2 Existence of C - N at Topological Distance 1 Definition Mol-In Sample
MBF3 Existence of C - O at Topological Distance 1 Definition Mol-In Sample
MBF4 Existence of C - S at Topological Distance 1 Definition Mol-In Sample
MBF5 Existence of N - N at Topological Distance 1 Definition Mol-In Sample
MBF6 Existence of N - O at Topological Distance 1 Definition Mol-In Sample
MBF7 Existence of N - S at Topological Distance 1 Definition Mol-In Sample
MBF8 Existence of O - O at Topological Distance 1 Definition Mol-In Sample
MBF9 Existence of O - S at Topological Distance 1 Definition Mol-In Sample
MBF10 Existence of S - S at Topological Distance 1 Definition Mol-In Sample
MBF11 Existence of C - C at Topological Distance 2 Definition Mol-In Sample
MBF12 Existence of C - N at Topological Distance 2 Definition Mol-In Sample
MBF13 Existence of C - O at Topological Distance 2 Definition Mol-In Sample
MBF14 Existence of C - S at Topological Distance 2 Definition Mol-In Sample
MBF15 Existence of N - N at Topological Distance 2 Definition Mol-In Sample
MBF16 Existence of N - O at Topological Distance 2 Definition Mol-In Sample
MBF17 Existence of N - S at Topological Distance 2 Definition Mol-In Sample
MBF18 Existence of O - O at Topological Distance 2 Definition Mol-In Sample
MBF19 Existence of O - S at Topological Distance 2 Definition Mol-In Sample
MBF20 Existence of S - S at Topological Distance 2 Definition Mol-In Sample
MBF21 Existence of C - C at Topological Distance 3 Definition Mol-In Sample
MBF22 Existence of C - N at Topological Distance 3 Definition Mol-In Sample
MBF23 Existence of C - O at Topological Distance 3 Definition Mol-In Sample
MBF24 Existence of C - S at Topological Distance 3 Definition Mol-In Sample
MBF25 Existence of N - N at Topological Distance 3 Definition Mol-In Sample
MBF26 Existence of N - O at Topological Distance 3 Definition Mol-In Sample
MBF27 Existence of N - S at Topological Distance 3 Definition Mol-In Sample
MBF28 Existence of O - O at Topological Distance 3 Definition Mol-In Sample
MBF29 Existence of O - S at Topological Distance 3 Definition Mol-In Sample
MBF30 Existence of S - S at Topological Distance 3 Definition Mol-In Sample
MBF31 Existence of C - C at Topological Distance 4 Definition Mol-In Sample
MBF32 Existence of C - N at Topological Distance 4 Definition Mol-In Sample
MBF33 Existence of C - O at Topological Distance 4 Definition Mol-In Sample
MBF34 Existence of C - S at Topological Distance 4 Definition Mol-In Sample
MBF35 Existence of N - N at Topological Distance 4 Definition Mol-In Sample
MBF36 Existence of N - O at Topological Distance 4 Definition Mol-In Sample
MBF37 Existence of N - S at Topological Distance 4 Definition Mol-In Sample
MBF38 Existence of O - O at Topological Distance 4 Definition Mol-In Sample
MBF39 Existence of O - S at Topological Distance 4 Definition Mol-In Sample
MBF40 Existence of S - S at Topological Distance 4 Definition Mol-In Sample
MBF41 Existence of C - C at Topological Distance 5 Definition Mol-In Sample
MBF42 Existence of C - N at Topological Distance 5 Definition Mol-In Sample
MBF43 Existence of C - O at Topological Distance 5 Definition Mol-In Sample
MBF44 Existence of C - S at Topological Distance 5 Definition Mol-In Sample
MBF45 Existence of N - N at Topological Distance 5 Definition Mol-In Sample
MBF46 Existence of N - O at Topological Distance 5 Definition Mol-In Sample
MBF47 Existence of N - S at Topological Distance 5 Definition Mol-In Sample
MBF48 Existence of O - O at Topological Distance 5 Definition Mol-In Sample
MBF49 Existence of O - S at Topological Distance 5 Definition Mol-In Sample
MBF50 Existence of S - S at Topological Distance 5 Definition Mol-In Sample
MBF51 Existence of C - C at Topological Distance 6 Definition Mol-In Sample
MBF52 Existence of C - N at Topological Distance 6 Definition Mol-In Sample
MBF53 Existence of C - O at Topological Distance 6 Definition Mol-In Sample
MBF54 Existence of C - S at Topological Distance 6 Definition Mol-In Sample
MBF55 Existence of N - N at Topological Distance 6 Definition Mol-In Sample
MBF56 Existence of N - O at Topological Distance 6 Definition Mol-In Sample
MBF57 Existence of N - S at Topological Distance 6 Definition Mol-In Sample
MBF58 Existence of O - O at Topological Distance 6 Definition Mol-In Sample
MBF59 Existence of O - S at Topological Distance 6 Definition Mol-In Sample
MBF60 Existence of S - S at Topological Distance 6 Definition Mol-In Sample
MBF61 Existence of C - C at Topological Distance 7 Definition Mol-In Sample
MBF62 Existence of C - N at Topological Distance 7 Definition Mol-In Sample
MBF63 Existence of C - O at Topological Distance 7 Definition Mol-In Sample
MBF64 Existence of C - S at Topological Distance 7 Definition Mol-In Sample
MBF65 Existence of N - N at Topological Distance 7 Definition Mol-In Sample
MBF66 Existence of N - O at Topological Distance 7 Definition Mol-In Sample
MBF67 Existence of N - S at Topological Distance 7 Definition Mol-In Sample
MBF68 Existence of O - O at Topological Distance 7 Definition Mol-In Sample
MBF69 Existence of O - S at Topological Distance 7 Definition Mol-In Sample
MBF70 Existence of S - S at Topological Distance 7 Definition Mol-In Sample
MBF71 Existence of C - C at Topological Distance 8 Definition Mol-In Sample
MBF72 Existence of C - N at Topological Distance 8 Definition Mol-In Sample
MBF73 Existence of C - O at Topological Distance 8 Definition Mol-In Sample
MBF74 Existence of C - S at Topological Distance 8 Definition Mol-In Sample
MBF75 Existence of N - N at Topological Distance 8 Definition Mol-In Sample
MBF76 Existence of N - O at Topological Distance 8 Definition Mol-In Sample
MBF77 Existence of N - S at Topological Distance 8 Definition Mol-In Sample
MBF78 Existence of O - O at Topological Distance 8 Definition Mol-In Sample
MBF79 Existence of O - S at Topological Distance 8 Definition Mol-In Sample
MBF80 Existence of S - S at Topological Distance 8 Definition Mol-In Sample
MBF81 Existence of C - C at Topological Distance 9 Definition Mol-In Sample
MBF82 Existence of C - N at Topological Distance 9 Definition Mol-In Sample
MBF83 Existence of C - O at Topological Distance 9 Definition Mol-In Sample
MBF84 Existence of C - S at Topological Distance 9 Definition Mol-In Sample
MBF85 Existence of N - N at Topological Distance 9 Definition Mol-In Sample
MBF86 Existence of N - O at Topological Distance 9 Definition Mol-In Sample
MBF87 Existence of N - S at Topological Distance 9 Definition Mol-In Sample
MBF88 Existence of O - O at Topological Distance 9 Definition Mol-In Sample
MBF89 Existence of O - S at Topological Distance 9 Definition Mol-In Sample
MBF90 Existence of S - S at Topological Distance 9 Definition Mol-In Sample
MBF91 Existence of C - C at Topological Distance 10 Definition Mol-In Sample
MBF92 Existence of C - N at Topological Distance 10 Definition Mol-In Sample
MBF93 Existence of C - O at Topological Distance 10 Definition Mol-In Sample
MBF94 Existence of C - S at Topological Distance 10 Definition Mol-In Sample
MBF95 Existence of N - N at Topological Distance 10 Definition Mol-In Sample
MBF96 Existence of N - O at Topological Distance 10 Definition Mol-In Sample
MBF97 Existence of N - S at Topological Distance 10 Definition Mol-In Sample
MBF98 Existence of O - O at Topological Distance 10 Definition Mol-In Sample
MBF99 Existence of O - S at Topological Distance 10 Definition Mol-In Sample
MBF100 Existence of S - S at Topological Distance 10 Definition Mol-In Sample
*From Mol-Instincts database.

2D Frequency Fingerprints (100)

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “22. 2D frequency fingerprints”

Code# Data Name Determined by* Samples
MFF1 Frequency of C - C at Topological Distance 1 Definition Mol-In Sample
MFF2 Frequency of C - N at Topological Distance 1 Definition Mol-In Sample
MFF3 Frequency of C - O at Topological Distance 1 Definition Mol-In Sample
MFF4 Frequency of C - S at Topological Distance 1 Definition Mol-In Sample
MFF5 Frequency of N - N at Topological Distance 1 Definition Mol-In Sample
MFF6 Frequency of N - O at Topological Distance 1 Definition Mol-In Sample
MFF7 Frequency of N - S at Topological Distance 1 Definition Mol-In Sample
MFF8 Frequency of O - O at Topological Distance 1 Definition Mol-In Sample
MFF9 Frequency of O - S at Topological Distance 1 Definition Mol-In Sample
MFF10 Frequency of S - S at Topological Distance 1 Definition Mol-In Sample
MFF11 Frequency of C - C at Topological Distance 2 Definition Mol-In Sample
MFF12 Frequency of C - N at Topological Distance 2 Definition Mol-In Sample
MFF13 Frequency of C - O at Topological Distance 2 Definition Mol-In Sample
MFF14 Frequency of C - S at Topological Distance 2 Definition Mol-In Sample
MFF15 Frequency of N - N at Topological Distance 2 Definition Mol-In Sample
MFF16 Frequency of N - O at Topological Distance 2 Definition Mol-In Sample
MFF17 Frequency of N - S at Topological Distance 2 Definition Mol-In Sample
MFF18 Frequency of O - O at Topological Distance 2 Definition Mol-In Sample
MFF19 Frequency of O - S at Topological Distance 2 Definition Mol-In Sample
MFF20 Frequency of S - S at Topological Distance 2 Definition Mol-In Sample
MFF21 Frequency of C - C at Topological Distance 3 Definition Mol-In Sample
MFF22 Frequency of C - N at Topological Distance 3 Definition Mol-In Sample
MFF23 Frequency of C - O at Topological Distance 3 Definition Mol-In Sample
MFF24 Frequency of C - S at Topological Distance 3 Definition Mol-In Sample
MFF25 Frequency of N - N at Topological Distance 3 Definition Mol-In Sample
MFF26 Frequency of N - O at Topological Distance 3 Definition Mol-In Sample
MFF27 Frequency of N - S at Topological Distance 3 Definition Mol-In Sample
MFF28 Frequency of O - O at Topological Distance 3 Definition Mol-In Sample
MFF29 Frequency of O - S at Topological Distance 3 Definition Mol-In Sample
MFF30 Frequency of S - S at Topological Distance 3 Definition Mol-In Sample
MFF31 Frequency of C - C at Topological Distance 4 Definition Mol-In Sample
MFF32 Frequency of C - N at Topological Distance 4 Definition Mol-In Sample
MFF33 Frequency of C - O at Topological Distance 4 Definition Mol-In Sample
MFF34 Frequency of C - S at Topological Distance 4 Definition Mol-In Sample
MFF35 Frequency of N - N at Topological Distance 4 Definition Mol-In Sample
MFF36 Frequency of N - O at Topological Distance 4 Definition Mol-In Sample
MFF37 Frequency of N - S at Topological Distance 4 Definition Mol-In Sample
MFF38 Frequency of O - O at Topological Distance 4 Definition Mol-In Sample
MFF39 Frequency of O - S at Topological Distance 4 Definition Mol-In Sample
MFF40 Frequency of S - S at Topological Distance 4 Definition Mol-In Sample
MFF41 Frequency of C - C at Topological Distance 5 Definition Mol-In Sample
MFF42 Frequency of C - N at Topological Distance 5 Definition Mol-In Sample
MFF43 Frequency of C - O at Topological Distance 5 Definition Mol-In Sample
MFF44 Frequency of C - S at Topological Distance 5 Definition Mol-In Sample
MFF45 Frequency of N - N at Topological Distance 5 Definition Mol-In Sample
MFF46 Frequency of N - O at Topological Distance 5 Definition Mol-In Sample
MFF47 Frequency of N - S at Topological Distance 5 Definition Mol-In Sample
MFF48 Frequency of O - O at Topological Distance 5 Definition Mol-In Sample
MFF49 Frequency of O - S at Topological Distance 5 Definition Mol-In Sample
MFF50 Frequency of S - S at Topological Distance 5 Definition Mol-In Sample
MFF51 Frequency of C - C at Topological Distance 6 Definition Mol-In Sample
MFF52 Frequency of C - N at Topological Distance 6 Definition Mol-In Sample
MFF53 Frequency of C - O at Topological Distance 6 Definition Mol-In Sample
MFF54 Frequency of C - S at Topological Distance 6 Definition Mol-In Sample
MFF55 Frequency of N - N at Topological Distance 6 Definition Mol-In Sample
MFF56 Frequency of N - O at Topological Distance 6 Definition Mol-In Sample
MFF57 Frequency of N - S at Topological Distance 6 Definition Mol-In Sample
MFF58 Frequency of O - O at Topological Distance 6 Definition Mol-In Sample
MFF59 Frequency of O - S at Topological Distance 6 Definition Mol-In Sample
MFF60 Frequency of S - S at Topological Distance 6 Definition Mol-In Sample
MFF61 Frequency of C - C at Topological Distance 7 Definition Mol-In Sample
MFF62 Frequency of C - N at Topological Distance 7 Definition Mol-In Sample
MFF63 Frequency of C - O at Topological Distance 7 Definition Mol-In Sample
MFF64 Frequency of C - S at Topological Distance 7 Definition Mol-In Sample
MFF65 Frequency of N - N at Topological Distance 7 Definition Mol-In Sample
MFF66 Frequency of N - O at Topological Distance 7 Definition Mol-In Sample
MFF67 Frequency of N - S at Topological Distance 7 Definition Mol-In Sample
MFF68 Frequency of O - O at Topological Distance 7 Definition Mol-In Sample
MFF69 Frequency of O - S at Topological Distance 7 Definition Mol-In Sample
MFF70 Frequency of S - S at Topological Distance 7 Definition Mol-In Sample
MFF71 Frequency of C - C at Topological Distance 8 Definition Mol-In Sample
MFF72 Frequency of C - N at Topological Distance 8 Definition Mol-In Sample
MFF73 Frequency of C - O at Topological Distance 8 Definition Mol-In Sample
MFF74 Frequency of C - S at Topological Distance 8 Definition Mol-In Sample
MFF75 Frequency of N - N at Topological Distance 8 Definition Mol-In Sample
MFF76 Frequency of N - O at Topological Distance 8 Definition Mol-In Sample
MFF77 Frequency of N - S at Topological Distance 8 Definition Mol-In Sample
MFF78 Frequency of O - O at Topological Distance 8 Definition Mol-In Sample
MFF79 Frequency of O - S at Topological Distance 8 Definition Mol-In Sample
MFF80 Frequency of S - S at Topological Distance 8 Definition Mol-In Sample
MFF81 Frequency of C - C at Topological Distance 9 Definition Mol-In Sample
MFF82 Frequency of C - N at Topological Distance 9 Definition Mol-In Sample
MFF83 Frequency of C - O at Topological Distance 9 Definition Mol-In Sample
MFF84 Frequency of C - S at Topological Distance 9 Definition Mol-In Sample
MFF85 Frequency of N - N at Topological Distance 9 Definition Mol-In Sample
MFF86 Frequency of N - O at Topological Distance 9 Definition Mol-In Sample
MFF87 Frequency of N - S at Topological Distance 9 Definition Mol-In Sample
MFF88 Frequency of O - O at Topological Distance 9 Definition Mol-In Sample
MFF89 Frequency of O - S at Topological Distance 9 Definition Mol-In Sample
MFF90 Frequency of S - S at Topological Distance 9 Definition Mol-In Sample
MFF91 Frequency of C - C at Topological Distance 10 Definition Mol-In Sample
MFF92 Frequency of C - N at Topological Distance 10 Definition Mol-In Sample
MFF93 Frequency of C - O at Topological Distance 10 Definition Mol-In Sample
MFF94 Frequency of C - S at Topological Distance 10 Definition Mol-In Sample
MFF95 Frequency of N - N at Topological Distance 10 Definition Mol-In Sample
MFF96 Frequency of N - O at Topological Distance 10 Definition Mol-In Sample
MFF97 Frequency of N - S at Topological Distance 10 Definition Mol-In Sample
MFF98 Frequency of O - O at Topological Distance 10 Definition Mol-In Sample
MFF99 Frequency of O - S at Topological Distance 10 Definition Mol-In Sample
MFF100 Frequency of S - S at Topological Distance 10 Definition Mol-In Sample
*From Mol-Instincts database.

Full Descriptor File per Single Chemical Compound (Downloadable)

A total of more than 2,000 descriptors per single chemical compound is available as one Excel file, which can be obtained by downloading it from Mol-Instincts website after subscription or by requesting delivery service.

Code# for Deep Data Delivery Service: FDF0

Full Descriptor Sample File Download Location : Click Mol-In Sample > “View Our Data” > “Save Descriptor as CSV” button located at the right side of the 2D image for the chemical compound

Chemical Identifiers & Basic Information

Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data”
ChemRTP Sample Location : Click ChemRTP Sample > Click a Compound Image
Code# Data Name Determined by* Samples
CIB1 InChI Definition Mol-In Sample ChemRTP Sample
CIB2 InChIKey Definition Mol-In Sample ChemRTP Sample
CIB3 IUPAC Name Definition Mol-In Sample ChemRTP Sample
CIB4 SMILES String Definition Mol-In Sample ChemRTP Sample
CIB5 Synonyms Traditional Mol-In Sample ChemRTP Sample
CIB6 Chemical Structure Definition Mol-In Sample ChemRTP Sample
CIB7 Chemical Formula Definition Mol-In Sample ChemRTP Sample
CIB8 Molecular Weight Definition Mol-In Sample ChemRTP Sample
CIB9 Optimized Structure Data File (SDF/MOL, downloadable)** Definition
*Originated from Mol-Instincts database and/or ChemRTP.
**Optimized structure based on DFT-B3LYP functional with 6-31G* basis set.

Free Radical Deep Data

Constant Thermo-Physicochemical, Thermodynamic, and Transport Properties (7)

Code# Data Name Determined by*
FRPC1 Absolute Entropy of Ideal Gas at 298.15 K and 1 bar QSQN
FRPC2 Dipole Moment Quantum Chemistry
FRPC3 Enthalpy (Heat) of Formation for Ideal Gas at 298.15 K QSQN
FRPC4 Gibbs Energy of Formation for Ideal Gas at 298.15 K and 1 bar QSQN
FRPC5 Radius of Gyration Quantum Chemistry
FRPC6 van der Waals Area Quantum Chemistry
FRPC7 van der Waals Reduced Volume Quantum Chemistry
*Originated from Mol-Instincts database

Temperature Dependent Thermo-Physicochemical, Thermodynamic, and Transport Properties (1)

Code# Data Name Determined by*
FRPT1 Heat Capacity of Ideal Gas QSQN
*Originated from Mol-Instincts database

Spectra Data (3)

Code# Data Name Determined by*
FRS1 IR (Infrared) Spectra Quantum Chemistry
FRS2 Downloadable IR (Infrared) JDX file Quantum Chemistry
FRS3 VCD (Vibrational Circular Dichroism) Spectra Quantum Chemistry
*Originated from Mol-Instincts database

Quantum Chemical Computation Data (60)

Code# Data Name Determined by*
FRQC1 Number of Atoms Quantum Chemistry
FRQC2 Charge Quantum Chemistry
FRQC3 Spin Multiplicity Quantum Chemistry
FRQC4 Number of Electrons Quantum Chemistry
FRQC5 Number of Alpha Electrons Quantum Chemistry
FRQC6 Number of Beta Electrons Quantum Chemistry
FRQC7 Number of Basis Functions Quantum Chemistry
FRQC8 Number of Contracted Shells Quantum Chemistry
FRQC9 Highest Angular Momentum Quantum Chemistry
FRQC10 Largest Degree of Contraction Quantum Chemistry
FRQC11 number of primitive shells Quantum Chemistry
FRQC12 Virial Ratio Quantum Chemistry
FRQC13 Total Energy Quantum Chemistry
FRQC14 Atomic Numbers Quantum Chemistry
FRQC15 Nuclear Charges Quantum Chemistry
FRQC16 Cartesian Coordinate Quantum Chemistry
FRQC17 Cartesian Gradient Quantum Chemistry
FRQC18 Cartesian Force Constants Quantum Chemistry
FRQC19 Dipole Moment Quantum Chemistry
FRQC20 Mulliken Charges Quantum Chemistry
FRQC21 Integer Atom Types Quantum Chemistry
FRQC22 MM (Molecular Mechanics) Charges Quantum Chemistry
FRQC23 Integer Atomic Weights Quantum Chemistry
FRQC24 Real Atomic Weights Quantum Chemistry
FRQC25 Atom Residue Info Quantum Chemistry
FRQC26 Atom Fragment Info Quantum Chemistry
FRQC27 Atom Residue Num Quantum Chemistry
FRQC28 Nuclear Spins Quantum Chemistry
FRQC29 Nuclear ZEFF (Effective Charge) Quantum Chemistry
FRQC30 Nuclear QMom (Quadrupole Moment) Quantum Chemistry
FRQC31 Nuclear GFac (Magnetic Moment) Quantum Chemistry
FRQC32 MicOpt Quantum Chemistry
FRQC33 Constraint Structure Quantum Chemistry
FRQC34 ONIOM Charges Quantum Chemistry
FRQC35 ONIOM Spin Multiplicities Quantum Chemistry
FRQC36 Atom Layers Quantum Chemistry
FRQC37 Atom Modifiers Quantum Chemistry
FRQC38 Integer Atom Modified Types Quantum Chemistry
FRQC39 Link Atoms Quantum Chemistry
FRQC40 Atom Modified MM (Molecular Mechanics) Charges Quantum Chemistry
FRQC41 Link Distances Quantum Chemistry
FRQC42 NBond (Formal Number of Bonds) Quantum Chemistry
FRQC43 IBond Connectivity Information (Integer) Quantum Chemistry
FRQC44 RBond Connectivity Information (Real) Quantum Chemistry
FRQC45 Shell Types Quantum Chemistry
FRQC46 Number of Primitives Per Shell Quantum Chemistry
FRQC47 Shell to Atom Map Quantum Chemistry
FRQC48 Primitive Exponents Quantum Chemistry
FRQC49 Contraction Coefficients Quantum Chemistry
FRQC50 Contraction Coefficients for P Portion of S=P Shells Quantum Chemistry
FRQC51 Coordinates of Each Shell Quantum Chemistry
FRQC52 Alpha Orbital Energies Quantum Chemistry
FRQC53 Beta Orbital Energies Quantum Chemistry
FRQC54 NMR Shielding Quantum Chemistry
FRQC55 Spin-Rotation Tensors Quantum Chemistry
FRQC56 QEq (Charge Equilibration) Coupling Tensors Quantum Chemistry
FRQC57 Optimization Point: 1 Results for Each Geometry Quantum Chemistry
FRQC58 Optimization Point: 1 Geometries Quantum Chemistry
FRQC59 Optimization Point: 1 Gradient at Each Geometry Quantum Chemistry
FRQC60 Optimization Number of Geometries Quantum Chemistry
*Originated from Mol-Instincts database

3D Visualization, Animation & Analysis (11)

Code# Data Name Determined by*
FRQP1 Optimized 3D Structure Data Quantum Chemistry
FRQP2 Optimized 3D Structure Image Quantum Chemistry
FRQP3 Optimized 3D Structure Interactive Visulization Quantum Chemistry
FRQP4 Optimized 3D Structure Bond Length and Bond Angle Measurement Quantum Chemistry
FRQP5 Vibrational Frequency Data Quantum Chemistry
FRQP6 Vibrational Frequency 3D Image Quantum Chemistry
FRQP7 Vibrational Frequency Interactive Visualization Quantum Chemistry
FRQP8 Vibrational Frequency 3D Animation Quantum Chemistry
FRQP9 Molecular Orbitals 2D Image Quantum Chemistry
FRQP10 Molecular Orbitals 3D Image Quantum Chemistry
FRQP11 Molecular Orbitals Interactive Visualization Quantum Chemistry
*Originated from Mol-Instincts database

Quantum Chemical Descriptors (156)

Code# Data Name Determined by*
FRQD1 No. of Occupied Electronic Levels Quantum Chemistry
FRQD2 No. of Occupied Electronic Levels / # of Atoms Quantum Chemistry
FRQD3 HOMO-1 Energy Quantum Chemistry
FRQD4 HOMO Energy Quantum Chemistry
FRQD5 LUMO Energy Quantum Chemistry
FRQD6 LUMO+1 Energy Quantum Chemistry
FRQD7 HOMO - LUMO Energy Gap Quantum Chemistry
FRQD8 Min Nucleophilic Reactivity Index (S) Quantum Chemistry
FRQD9 Max Nucleophilic Reactivity Index (S) Quantum Chemistry
FRQD10 Average Nucleophilic Reactivity Index (S) Quantum Chemistry
FRQD11 Min Nucleophilic Reactivity Index (N) Quantum Chemistry
FRQD12 Max Nucleophilic Reactivity Index (N) Quantum Chemistry
FRQD13 Average Nucleophilic Reactivity Index (N) Quantum Chemistry
FRQD14 Min Nucleophilic Reactivity Index (C) Quantum Chemistry
FRQD15 Max Nucleophilic Reactivity Index (C) Quantum Chemistry
FRQD16 Average Nucleophilic Reactivity Index (C) Quantum Chemistry
FRQD17 Min Nucleophilic Reactivity Index (O) Quantum Chemistry
FRQD18 Max Nucleophilic Reactivity Index (O) Quantum Chemistry
FRQD19 Average Nucleophilic Reactivity Index (O) Quantum Chemistry
FRQD20 Min Electrophilic Reactivity Index (S) Quantum Chemistry
FRQD21 Max Electrophilic Reactivity Index (S) Quantum Chemistry
FRQD22 Average Electrophilic Reactivity Index (S) Quantum Chemistry
FRQD23 Min Electrophilic Reactivity Index (N) Quantum Chemistry
FRQD24 Max Electrophilic Reactivity Index (N) Quantum Chemistry
FRQD25 Average Electrophilic Reactivity Index (N) Quantum Chemistry
FRQD26 Min Electrophilic Reactivity Index (C) Quantum Chemistry
FRQD27 Max Electrophilic Reactivity Index (C) Quantum Chemistry
FRQD28 Average Electrophilic Reactivity Index (C) Quantum Chemistry
FRQD29 Min Electrophilic Reactivity Index (O) Quantum Chemistry
FRQD30 Max Electrophilic Reactivity Index (O) Quantum Chemistry
FRQD31 Average Electrophilic Reactivity Index (O) Quantum Chemistry
FRQD32 Min 1-Electron Reactivity Index (S) Quantum Chemistry
FRQD33 Max 1-Electron Reactivity Index (S) Quantum Chemistry
FRQD34 Average 1-Electron Reactivity Index (S) Quantum Chemistry
FRQD35 Min 1-Electron Reactivity Index (N) Quantum Chemistry
FRQD36 Max 1-Electron Reactivity Index (N) Quantum Chemistry
FRQD37 Average 1-Electron Reactivity Index (N) Quantum Chemistry
FRQD38 Min 1-Electron Reactivity Index (C) Quantum Chemistry
FRQD39 Max 1-Electron Reactivity Index (C) Quantum Chemistry
FRQD40 Average 1-Electron Reactivity Index (C) Quantum Chemistry
FRQD41 Min 1-Electron Reactivity Index (O) Quantum Chemistry
FRQD42 Max 1-Electron Reactivity Index (O) Quantum Chemistry
FRQD43 Average 1-Electron Reactivity Index (O) Quantum Chemistry
FRQD44 Max Net Atomic Charge (S) Quantum Chemistry
FRQD45 Min Net Atomic Charge (S) Quantum Chemistry
FRQD46 Max Net Atomic Charge (N) Quantum Chemistry
FRQD47 Min Net Atomic Charge (N) Quantum Chemistry
FRQD48 Max Net Atomic Charge (C) Quantum Chemistry
FRQD49 Min Net Atomic Charge (C) Quantum Chemistry
FRQD50 Max Net Atomic Charge (O) Quantum Chemistry
FRQD51 Min Net Atomic Charge (O) Quantum Chemistry
FRQD52 Max Net Atomic Charge (H) Quantum Chemistry
FRQD53 Min Net Atomic Charge (H) Quantum Chemistry
FRQD54 Max Net Atomic Charge Quantum Chemistry
FRQD55 Min Net Atomic Charge Quantum Chemistry
FRQD56 Total Molecular Dipole Quantum Chemistry
FRQD57 Total Point Charge Comp. (Molecular Dipole) Quantum Chemistry
FRQD58 Total Hybridization Comp. (Molecular Dipole) Quantum Chemistry
FRQD59 Image of The Onsager-Kirkwood Solvation Energy Quantum Chemistry
FRQD60 Total Molecular Surface Area Quantum Chemistry
FRQD61 Partial Positive Surface Area Quantum Chemistry
FRQD62 Partial Negative Surface Area Quantum Chemistry
FRQD63 Difference in Charged Partial Surface Areas (PPSA1-PNSA1) Quantum Chemistry
FRQD64 Fractional Partial Positive Surface Area (PPSA-1/TMSA) Quantum Chemistry
FRQD65 Fractional Partial Negative Surface Area (PNSA-1/TMSA) Quantum Chemistry
FRQD66 Weighted Partial Positive Surface Area (PPSA1*TMSA/1000) Quantum Chemistry
FRQD67 Weighted Partial Negative Surface Area (PNSA1*TMSA/1000) Quantum Chemistry
FRQD68 Total Charge Weighted Partial Positive Surface Area Quantum Chemistry
FRQD69 Total Charge Weighted Partial Negative Surface Area Quantum Chemistry
FRQD70 Difference in Charged Partial Surface Areas (PPSA2-PNSA2) Quantum Chemistry
FRQD71 Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA) Quantum Chemistry
FRQD72 Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA) Quantum Chemistry
FRQD73 Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000) Quantum Chemistry
FRQD74 Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000) Quantum Chemistry
FRQD75 Atomic Charge Weighted Partial Positive Surface Area Quantum Chemistry
FRQD76 Atomic Charge Weighted Partial Negative Surface Area Quantum Chemistry
FRQD77 Difference in Charged Partial Surface Areas (PPSA3-PNSA3) Quantum Chemistry
FRQD78 Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA) Quantum Chemistry
FRQD79 Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA) Quantum Chemistry
FRQD80 Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000) Quantum Chemistry
FRQD81 Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000) Quantum Chemistry
FRQD82 Relative Positive Charge (Most Positive Charge / Total Positive Charge) Quantum Chemistry
FRQD83 Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG) Quantum Chemistry
FRQD84 Relative Negative Charge (Most Negative Charge / Total Positive Charge) Quantum Chemistry
FRQD85 Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG) Quantum Chemistry
FRQD86 H-Donors Surface Area Quantum Chemistry
FRQD87 Fractional H-Donors Surface Area (HDSA/TMSA) Quantum Chemistry
FRQD88 H-Acceptors Surface Area Quantum Chemistry
FRQD89 Fractional H-Acceptors Surface Area (HASA/TMSA) Quantum Chemistry
FRQD90 H-Bonding Surface Area Quantum Chemistry
FRQD91 Fractional H-Bonding Surface Area (HBSA/TMSA) Quantum Chemistry
FRQD92 H-Donors Charged Surface Area Quantum Chemistry
FRQD93 Fractional H-Donors Charged Surface Area (HDCA/TMSA) Quantum Chemistry
FRQD94 H-Acceptors Charged Surface Area Quantum Chemistry
FRQD95 Fractional H-Acceptors Charged Surface Area (HACA/TMSA) Quantum Chemistry
FRQD96 H-Bonding Charged Surface Area Quantum Chemistry
FRQD97 Fractional H-Bonding Charged Surface Area (HBCA/TMSA) Quantum Chemistry
FRQD98 Min(N_H-Acceptor, N_H-Donor) Quantum Chemistry
FRQD99 Count Of H-Acceptor Sites Quantum Chemistry
FRQD100 Count Of H-Donor Sites Quantum Chemistry
FRQD101 HA Dependent H-Donors Surface Area-1 Quantum Chemistry
FRQD102 HA Dependent H-Donors Surface Area-1/TMSA Quantum Chemistry
FRQD103 HA Dependent H-Donors Surface Area-2 Quantum Chemistry
FRQD104 HA Dependent H-Donors Surface Area-2/TMSA Quantum Chemistry
FRQD105 HA Dependent H-Donors Surface Area-2/Sqrt(TMSA) Quantum Chemistry
FRQD106 HA Dependent H-Donors Charged Surface Area-1 Quantum Chemistry
FRQD107 HA Dependent H-Donors Charged Surface Area-1/TMSA Quantum Chemistry
FRQD108 HA Dependent H-Donors Charged Surface Area-2 Quantum Chemistry
FRQD109 HA Dependent H-Donors Charged Surface Area-2/TMSA Quantum Chemistry
FRQD110 HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA) Quantum Chemistry
FRQD111 H-Acceptors Surface Area-1 Quantum Chemistry
FRQD112 H-Acceptors Surface Area-1/TMSA Quantum Chemistry
FRQD113 H-Acceptors Surface Area-2 Quantum Chemistry
FRQD114 H-Acceptors Surface Area-2/TMSA Quantum Chemistry
FRQD115 H-Acceptors Surface Area-2/Sqrt(TMSA) Quantum Chemistry
FRQD116 H-Acceptors Charged Surface Area-1 Quantum Chemistry
FRQD117 H-Acceptors Charged Surface Area-1/TMSA Quantum Chemistry
FRQD118 H-Acceptors Charged Surface Area-2 Quantum Chemistry
FRQD119 H-Acceptors Charged Surface Area-2/TMSA Quantum Chemistry
FRQD120 H-Acceptors Charged Surface Area-2/Sqrt(TMSA) Quantum Chemistry
FRQD121 Min Atomic Orbital Electronic Population Quantum Chemistry
FRQD122 Max Atomic Orbital Electronic Population Quantum Chemistry
FRQD123 Max Bond Order (Sigma-Sigma) Quantum Chemistry
FRQD124 Max Bond Order (Pi-Pi) Quantum Chemistry
FRQD125 Max Bond Order (Sigma-Pi) Quantum Chemistry
FRQD126 Min Valency (S) Quantum Chemistry
FRQD127 Max Valency (S) Quantum Chemistry
FRQD128 Average Valency (S) Quantum Chemistry
FRQD129 Min (>0.1) Bond Order (S) Quantum Chemistry
FRQD130 Max Bond Order (S) Quantum Chemistry
FRQD131 Average Bond Order (S) Quantum Chemistry
FRQD132 Min Valency (N) Quantum Chemistry
FRQD133 Max Valency (N) Quantum Chemistry
FRQD134 Average Valency (N) Quantum Chemistry
FRQD135 Min (>0.1) Bond Order (N) Quantum Chemistry
FRQD136 Max Bond Order (N) Quantum Chemistry
FRQD137 Average Bond Order (N) Quantum Chemistry
FRQD138 Min Valency (C) Quantum Chemistry
FRQD139 Max Valency (C) Quantum Chemistry
FRQD140 Average Valency (C) Quantum Chemistry
FRQD141 Min (>0.1) Bond Order (C) Quantum Chemistry
FRQD142 Max Bond Order (C) Quantum Chemistry
FRQD143 Average Bond Order (C) Quantum Chemistry
FRQD144 Min Valency (O) Quantum Chemistry
FRQD145 Max Valency (O) Quantum Chemistry
FRQD146 Average Valency (O) Quantum Chemistry
FRQD147 Min (>0.1) Bond Order (O) Quantum Chemistry
FRQD148 Max Bond Order (O) Quantum Chemistry
FRQD149 Average Bond Order (O) Quantum Chemistry
FRQD150 Min Valency (H) Quantum Chemistry
FRQD151 Max Valency (H) Quantum Chemistry
FRQD152 Average Valency (H) Quantum Chemistry
FRQD153 Min (>0.1) Bond Order (H) Quantum Chemistry
FRQD154 Max Bond Order (H) Quantum Chemistry
FRQD155 Average Bond Order (H) Quantum Chemistry
FRQD156 Full Molecular Orbitals Energies (HOMO, HOMO-1, HOMO-2…, LUMO, LUMO+1, LUMO+2…, etc.) Quantum Chemistry
*Originated from Mol-Instincts database

Electrostatic Descriptors (65)

Code# Data Name Determined by*
FRQE1 Max Partial Charge (S) Quantum Chemistry
FRQE2 Min Partial Charge (S) Quantum Chemistry
FRQE3 Max Partial Charge (C) Quantum Chemistry
FRQE4 Min Partial Charge (C) Quantum Chemistry
FRQE5 Max Partial Charge (N) Quantum Chemistry
FRQE6 Min Partial Charge (N) Quantum Chemistry
FRQE7 Max Partial Charge (O) Quantum Chemistry
FRQE8 Min Partial Charge (O) Quantum Chemistry
FRQE9 Max Partial Charge (H) Quantum Chemistry
FRQE10 Min Partial Charge (H) Quantum Chemistry
FRQE11 Max Partial Charge Quantum Chemistry
FRQE12 Min Partial Charge Quantum Chemistry
FRQE13 Polarity Parameter Quantum Chemistry
FRQE14 Polarity Parameter/Square Distance Quantum Chemistry
FRQE15 Topographic Electronic Index (All Pairs) Quantum Chemistry
FRQE16 Topographic Electronic Index (All Bonds) Quantum Chemistry
FRQE17 Total Molecular Surface Area Quantum Chemistry
FRQE18 Partial Positive Surface Area Quantum Chemistry
FRQE19 Partial Negative Surface Area Quantum Chemistry
FRQE20 Difference in Charged Partial Surface Areas (PPSA1-PNSA1) Quantum Chemistry
FRQE21 Fractional Partial Positive Surface Area (PPSA-1/TMSA) Quantum Chemistry
FRQE22 Fractional Partial Negative Surface Area (PNSA-1/TMSA) Quantum Chemistry
FRQE23 Weighted Partial Positive Surface Area (PPSA1*TMSA/1000) Quantum Chemistry
FRQE24 Weighted Partial Negative Surface Area (PNSA1*TMSA/1000) Quantum Chemistry
FRQE25 Total Charge Weighted Partial Positive Surface Area Quantum Chemistry
FRQE26 Total Charge Weighted Partial Negative Surface Area Quantum Chemistry
FRQE27 Difference In Charged Partial Surface Areas (PPSA2-PNSA2) Quantum Chemistry
FRQE28 Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA) Quantum Chemistry
FRQE29 Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA) Quantum Chemistry
FRQE30 Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000) Quantum Chemistry
FRQE31 Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000) Quantum Chemistry
FRQE32 Atomic Charge Weighted Partial Positive Surface Area Quantum Chemistry
FRQE33 Atomic Charge Weighted Partial Negative Surface Area Quantum Chemistry
FRQE34 Difference in Charged Partial Surface Areas (PPSA3-PNSA3) Quantum Chemistry
FRQE35 Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA) Quantum Chemistry
FRQE36 Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA) Quantum Chemistry
FRQE37 Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000) Quantum Chemistry
FRQE38 Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000) Quantum Chemistry
FRQE39 Relative Positive Charge (Most Positive Charge / Total Positive Charge) Quantum Chemistry
FRQE40 Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG) Quantum Chemistry
FRQE41 Relative Negative Charge (Most Negative Charge / Total Positive Charge) Quantum Chemistry
FRQE42 Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG) Quantum Chemistry
FRQE43 Min(N_H-Acceptor, N_H-Donor) Quantum Chemistry
FRQE44 Count of H-Acceptor Sites Quantum Chemistry
FRQE45 Count of H-Donor Sites Quantum Chemistry
FRQE46 HA Dependent H-Donors Surface Area-1 Quantum Chemistry
FRQE47 HA Dependent H-Donors Surface Area-1/TMSA Quantum Chemistry
FRQE48 HA Dependent H-Donors Surface Area-2 Quantum Chemistry
FRQE49 HA Dependent H-Donors Surface Area-2/TMSA Quantum Chemistry
FRQE50 HA Dependent H-Donors Surface Area-2/Sqrt(TMSA) Quantum Chemistry
FRQE51 HA Dependent H-Donors Charged Surface Area-1 Quantum Chemistry
FRQE52 HA Dependent H-Donors Charged Surface Area-1/TMSA Quantum Chemistry
FRQE53 HA Dependent H-Donors Charged Surface Area-2 Quantum Chemistry
FRQE54 HA Dependent H-Donors Charged Surface Area-2/TMSA Quantum Chemistry
FRQE55 HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA) Quantum Chemistry
FRQE56 H-Acceptors Surface Area-1 Quantum Chemistry
FRQE57 H-Acceptors Surface Area-1/TMSA Quantum Chemistry
FRQE58 H-Acceptors Surface Area-2 Quantum Chemistry
FRQE59 H-Acceptors Surface Area-2/TMSA Quantum Chemistry
FRQE60 H-Acceptors Surface Area-2/Sqrt(TMSA) Quantum Chemistry
FRQE61 H-Acceptors Charged Surface Area-1 Quantum Chemistry
FRQE62 H-Acceptors Charged Surface Area-1/TMSA Quantum Chemistry
FRQE63 H-Acceptors Charged Surface Area-2 Quantum Chemistry
FRQE64 H-Acceptors Charged Surface Area-2/TMSA Quantum Chemistry
FRQE65 H-Acceptors Charged Surface Area-2/Sqrt(TMSA) Quantum Chemistry
*Originated from Mol-Instincts database

Constitutional Molecular Descriptors (20)

Code# Data Name Determined by*
FRCMD1 Number of Atoms Definition
FRCMD2 Relative Number of C Atoms Definition
FRCMD3 Relative Number of H Atoms Definition
FRCMD4 Relative Number of O Atoms Definition
FRCMD5 Relative Number of N Atoms Definition
FRCMD6 Relative Number of S Atoms Definition
FRCMD7 Number of Single Bonds Definition
FRCMD8 Relative Number of Single Bonds Definition
FRCMD9 Relative Number of Double Bonds Definition
FRCMD10 Relative Number of Triple Bonds Definition
FRCMD11 Number of Aromatic Bonds Definition
FRCMD12 Relative Number of Aromatic Bonds Definition
FRCMD13 Relative Number of Rings Definition
FRCMD14 Relative Number of Benzene Rings Definition
FRCMD15 Molecular Weight Definition
FRCMD16 Relative Molecular Weight Definition
FRCMD17 Gravitation Index (All Bonds) Definition
FRCMD18 Gravitation Index (All Pairs) Definition
FRCMD19 Cubic Root of Gravitation Index (All Bonds) Definition
FRCMD20 Cubic Root of Gravitation Index (All Pairs) Definition
*Originated from Mol-Instincts database

Topological Molecular Descriptors (26)

Code# Data Name Determined by*
FRTMD1 Kier Molecular Flexibility Index Definition
FRTMD2 Average Information Content (Order 0) Definition
FRTMD3 Average Information Content (Order 1) Definition
FRTMD4 Average Information Content (Order 2) Definition
FRTMD5 Information Content (Order 0) Definition
FRTMD6 Information Content (Order 1) Definition
FRTMD7 Information Content (Order 2) Definition
FRTMD8 Average Structural Information Content (Order 0) Definition
FRTMD9 Average Structural Information Content (Order 1) Definition
FRTMD10 Average Structural Information Content (Order 2) Definition
FRTMD11 Structural Information Content (Order 0) Definition
FRTMD12 Structural Information Content (Order 1) Definition
FRTMD13 Structural Information Content (Order 2) Definition
FRTMD14 Average Complementary Information Content (Order 0) Definition
FRTMD15 Average Complementary Information Content (Order 1) Definition
FRTMD16 Average Complementary Information Content (Order 2) Definition
FRTMD17 Complementary Information Content (Order 0) Definition
FRTMD18 Complementary Information Content (Order 1) Definition
FRTMD19 Complementary Information Content (Order 2) Definition
FRTMD20 Average Bonding Information Content (Order 0) Definition
FRTMD21 Average Bonding Information Content (Order 1) Definition
FRTMD22 Average Bonding Information Content (Order 2) Definition
FRTMD23 Bonding Information Content (Order 0) Definition
FRTMD24 Bonding Information Content (Order 1) Definition
FRTMD25 Bonding Information Content (Order 2) Definition
FRTMD26 Balaban Index Definition
*Originated from Mol-Instincts database

Geometrical Molecular Descriptors (12)

Code# Data Name Determined by*
FRGMD1 Moment of Inertia A Definition
FRGMD2 Moment of Inertia B Definition
FRGMD3 Moment of Inertia C Definition
FRGMD4 XY Shadow Definition
FRGMD5 XY Shadow / XY Rectangle Definition
FRGMD6 YZ Shadow Definition
FRGMD7 YZ Shadow / YZ Rectangle Definition
FRGMD8 ZX Shadow Definition
FRGMD9 ZX Shadow / ZX Rectangle Definition
FRGMD10 Molecular Volume Definition
FRGMD11 Molecular Volume / XYZ Box Definition
FRGMD12 Molecular Surface Area Definition
*Originated from Mol-Instincts database

Full Descriptor File per Single Radical Compound (Downloadable)

A total of more than 270 descriptors per single radical compound is available as one Excel file, which can be obtained by downloading it from Mol-Instincts website after subscription or by requesting delivery service.

Code# for Deep Data Delivery Service: FRFDF0

Full Descriptor Sample File Download Location: Click Mol-In Sample > “View Our Data” > “Save Descriptor as CSV” button located at the right side of the 2D image for the chemical compound

Chemical Identifiers & Basic Information (8)

Code# Data Name Determined by*
FRCIB1 InChI Definition
FRCIB2 InChIKey Definition
FRCIB3 IUPAC Name Definition
FRCIB4 SMILES String Definition
FRCIB5 Chemical Structure Definition
FRCIB6 Chemical Formula Definition
FRCIB7 Molecular Weight Definition
FRCIB8 Optimized Structure Data File (SDF/MOL, downloadable)** Definition
*From Mol-Instincts database and ChemRTP.
**Optimized structure based on DFT-B3LYP functional with 6-31G* basis set.

Key Technical Information

  • The Deep Data listed above are obtainable from the chemical compounds consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atoms only. Compounds containing other atoms are not applicable.
  • All the quantum chemical computations have been carried out using B3LYP method with 6-31G* basis set followed by RI-MP2 energy correction with cc-pVDZ basis set for the compounds containing C, H, N, O, and S. For the compounds containing other atoms than C, H, N, O, and S atoms, B3LYP method with 3-21G* basis set has been used without energy correction. For more information quantum chemical computation, have a look at the technology description page. View Technology Description
  • Some properties are determined by multiple approaches, so that multiple data points are available for your comparison. For example, the critical pressure is determined by 4 different approaches, i.e., the QSQN, QN, and the 2 traditional methods called Joback and Gani, so that 4 different critical pressure values in total for single compound are available.
  • The property data determined by the traditional methods, e.g., Joback, Gani…, etc., are included in Mol-Instincts database. References are given at the bottom of each table above as footnotes.
  • Since Mol-Instincts is a database, the Deep Data are available for the currently stored chemical compounds only. As of October 2022, more than 4 million compounds are available, which continuously increase at a rate of about 100,000 compounds per month. Please visit the compounds outline page for more information. View Outline of Deep Data Compounds
  • If you need to obtain the Deep Data instantly by subscribing Mol-Instincts, it is required to check if the compounds of interests are available in Mol-Instincts database by searching the compounds at Mol-Instincts website. If the compounds you need are not available yet in the Mol-Instincts Database, please request custom compounds described in the Deep Services page.
  • Since ChemRTP produces the data in real-time, there is no compound limitation as long as it is composed of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atoms. The available data from ChemRTP are, however, limited to around 25 property data. If you plan to subscribe ChemRTP, it is required to check if the data you need are available in ChemRTP by reviewing the ChemRTP Sample page.
  • The property data determined by QSQN & QN technology given above have extensively been verified with more than 1.5 million experimental data points collected for over 7 years from many different sources. For details, please refer to the Technology Description page.
  • Since most of the collectable experimental data have focused on the compounds containing up to 15 heavy atoms (atoms other than hydrogen), the property values determined by QSQN & QN technology have mostly been verified for the chemical compounds with up to 15 heavy atoms. The QSQN & QN values, therefore, may become less reliable when the compound contains too many heavy atoms.