Titanium dioxide

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.29717733333333
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor139.1752647798
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor934.395230333333
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor71.482136
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor660.380526377876
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.98286
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor92.985679566
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor765.824133
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor11.7092
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor578.835752933976
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor13.351716
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor185.4512858025
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor255.968001
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.643204
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor49
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor216.390776964357
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor112.798367360745
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.46091022222222
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor10.2451443122
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor225.682094222222
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor42.3077342222222
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor134.906510289182
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-112.798367360745
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.46091022222222
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-10.2451443122
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-225.682094222222
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-42.3077342222222
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-134.906510289182
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor56.3991836803724
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.730455111111111
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor5.1225721561
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor112.841047111111
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor21.1538671111111
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor67.453255144591
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.0466
PaDEL2DALogp2Square of AlogPALOGP descriptor0.00217156
PaDEL2DAMRMolar refractivityALOGP descriptor2.8858
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor26.64592518
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor16.204
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptorNA
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptorNA
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptorNA
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptorNA
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptorNA
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptorNA
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptorNA
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptorNA
RDKit3DAsphericityMolecular asphericityGeometrical descriptor1
Pybel1DatomsNumber of atomsConstitutional descriptor3
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor27.891532
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor417.5257943394
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2803.185691
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor214.446408
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1981.14157913363
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.96572
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor185.971359132
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1531.648266
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor23.4184
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1157.67150586795
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor13.351716
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor185.4512858025
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor255.968001
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.643204
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor49
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor216.390776964357
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor338.395102082234
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor4.38273066666667
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor30.7354329366
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor677.046282666666
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor126.923202666667
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor404.719530867546
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-225.59673472149
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-2.92182044444444
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-20.4902886244
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-451.364188444444
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-84.6154684444444
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-269.813020578364
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor56.3991836803724
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.730455111111111
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor5.1225721561
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor112.841047111111
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor21.1538671111111
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor67.453255144591
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptorNA
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptorNA
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptorNA
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptorNA
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptorNA
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptorNA
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptorNA
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptorNA
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.2659863237109
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor15.0218352674635
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-7.51231011721024
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor1.0444316939535
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor0.565572614337946
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor47.9493264228281
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor15.9930150141098
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor23.7744375108173
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.459147917027245
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.459147917027245
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.194987500240385
Pybel1DbondsNumber of bondsConstitutional descriptor2
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor27.596
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.70710678118655
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.31649658092773
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.87804939373656
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.4142135623731
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.408248290463863
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.68325082306035
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.083333333333333
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.343592135468138
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor0.666666666666667
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor0.666666666666667
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.19498750024039
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.58496250072116
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.58496250072116
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.58496250072116
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-0.2401
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor1.373
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL2DDELSSum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DDELS2Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor6
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor1
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor2.83207275676144
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor2.83207275676144
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor19.0908984346042
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.64922236270438
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptorNA
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptorNA
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptorNA
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptorNA
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptorNA
PaDEL2DETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptorNA
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor79.93777554
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.33333333333333
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.33333333333333
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.33333333333333
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor2.03
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.5
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.5
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.5
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.5
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.5
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.5
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor0.5
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptorNA
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor0.314285714285714
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor3
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor2
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor3
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor79.865
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptorNA
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor0.91829583405449
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor0.91829583405449
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor0.389975000480771
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor2.75488750216347
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.25
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.25
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor3.31428571428571
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.31428571428571
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor2.31428571428572
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor3
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor26.4061133071284
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptorNA
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor-0.2376
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.10933333333333
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-1
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-1
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-1
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-1
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-1
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.5
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.5
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.5
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.5
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.5
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.5
PaDEL2DmaxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DmaxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DmaxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.5
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptorNA
PaDEL2DmaxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdSMaximum atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.5
PaDEL2DmaxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptorNA
PaDEL2DmaxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsFMaximum atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsIMaximum atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DmaxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.1174
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor0.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptorNA
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor6.79924550898204
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor31.5695157939883
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor31.5695157939883
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor6.23761683662439
PaDEL2DminaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DminaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DminaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DminaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor2
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptorNA
PaDEL2DminaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DminddCMinimum atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DminddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DminddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DminddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DminddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DmindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DmindSMinimum atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DmindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DmindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DmindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DmindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-2
PaDEL2DminHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DminHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DminHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DminHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DminHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DminHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DminHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DminHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DminHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DminHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DminHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptorNA
PaDEL2DminsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DminsFMinimum atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DminsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsIMinimum atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DminsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DminSmMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DminsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DminssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DminssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DminssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DminsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DminsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DminssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DminsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DminssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DminssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DmintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.739
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.742
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.166
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor1.12
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.017
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.13
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.2401
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor1.373
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor79.865
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor3.23433133732535
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor1
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.10065359477124
Pybel2DMRmolar refractivityMolecular property descriptor1.373
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.01942218985191
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor1.11388472759346
Pybel2DMWMolecular weightPaDEL Weight descriptor79.8658
PaDEL2DMWMolecular weightPaDEL Weight descriptor79.93777554
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor4.57471097850338
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor1.94591014905531
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor2.19722457733622
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor2.56494935746154
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor2.83321334405622
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor3.2188758248682
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor3.49650756146648
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor3.89182029811063
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor4.17438726989564
PaDEL2DnaaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaNCount of atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaOCount of atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaSCount of atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DnaasCCount of atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DnaaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DnaasNCount of atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
PaDEL2DnaOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DnAtomNumber of atomsAtom Count descriptor3
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor2
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor2
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor2
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor2
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor2
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DnddCCount of atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DnddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DnddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DnddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DnddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DndNHCount of atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DndSCount of atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DndSeCount of atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DndssSCount of atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
PaDEL2DnHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DnHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DnHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DnHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DnHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor3
PaDEL2DnHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DnHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DnHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DnHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DnHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DnHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DnONumber of oxygen atomsAtom Count descriptor2
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor2
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor1
PaDEL2DnsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsBrCount of atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DnsFCount of atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DnsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsICount of atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DnsLiCount of atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DnSmCount of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DnsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DnssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DnssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DnssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsSHCount of atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DnsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DnsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DnssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSCount of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssBCount of atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DnsssPCount of atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DnssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DnssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DntCHCount of atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor3
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor16
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor25.7401207973086
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor1.6094379124341
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor1.6094379124341
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor86.87185944942
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor86.87185944942
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.376007683774177
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.83333333333333
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.04294477029944
PaDEL2DSaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaNSum of atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaOSum of atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaSSum of atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DSaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DSaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DSaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
PaDEL2DSaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor3.328
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DSddCSum of atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DSddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DSddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DSddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DSddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DSdNHSum of atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DSdSSum of atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSdSeSum of atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DSdssSSum of atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DSdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DSdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DSdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
PaDEL2DSHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DSHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DSHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DSHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptorNA
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DSHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DSHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DSHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DSHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DSHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DSHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor20.3977365269461
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.579380164285695
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.579380164285695
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.246046830952362
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor25.7401207973086
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor25.7401207973086
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor9.70299401197605
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptorNA
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptorNA
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptorNA
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptorNA
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptorNA
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptorNA
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptorNA
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptorNA
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.46410161513776
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor5.46410161513776
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor4.73205080756888
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor4.73205080756888
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor3.30196078431373
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor1.82136720504592
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor1.82136720504592
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor2.73205080756888
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor2.73205080756888
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor4.17438726989564
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor1.6094379124341
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor2.19722457733622
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor2.83321334405622
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor3.49650756146648
PaDEL2DSsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsBrSum of atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor3.05826656955572
PaDEL2DSsFSum of atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DSsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsISum of atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DSsLiSum of atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DSSmSum of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DSsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DSssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DSssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DSssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsSHSum of atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DSsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DSsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DSssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSSum of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssBSum of atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DSsssPSum of atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DSssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DSssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DStCHSum of atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptorNA
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor3.34165418278038
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor2.75488750216347
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor2.75488750216347
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor1.16992500144231
PaDEL2DtopoDiameterTopological diameterTopological descriptor2
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor34.14
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor1
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor6
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor2.484906649788
RDKit2DTPSATopological polar surface areaMolecular property descriptor34.14
Pybel2DTPSATopological polar surface areaMolecular property descriptor34.14
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor4.85203026391962
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor33.8975993607536
PaDEL2DVABCVan der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373]VABC descriptorNA
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor2.58496250072116
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor4.44089209850063e-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor4.44089209850063e-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1.48029736616688e-16
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.48029736616688e-16
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-10.6051518625672
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-10.6051518625672
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptorNA
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptorNA
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptorNA
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptorNA
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptorNA
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptorNA
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptorNA
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptorNA
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2e+06
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor2e+06
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor666666.666666667
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor666666.666666667
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor4.35259732155727
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor4.35259732155727
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor17
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor-2
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor4
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor4.91421356237309
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.6380711874577
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor6.82842712474619
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor4.41421356237309
PaDEL2DXLogPXLogPXLogP descriptor-0.798
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor6
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor17.8626583463141
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor17.8626583463141
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor6.23960000769233
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We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.