Sodium fluoride

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.1568
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor164.982030986888
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor444.734407848701
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor290.8011745
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1288.85671658436
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.9584
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor37.722468827044
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3.98275079614365
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor138.68595225
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 descriptor318.458984055548
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptorNA
PaDEL2DALogp2Square of AlogPALOGP descriptorNA
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL2DAMRMolar refractivityALOGP descriptorNA
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor20.99408625
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor24.157
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptorNA
RDKit3DAsphericityMolecular asphericityGeometrical descriptor1
Pybel1DatomsNumber of atomsConstitutional descriptor2
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor16.3136
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor329.964061973776
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor889.468815697402
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor581.602349
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorInf
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2577.71343316873
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor5.9168
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor75.444937654088
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor7.96550159228729
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor277.3719045
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 descriptor636.917968111095
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptorNA
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor0.296
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor22.98976928
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor18.99840322
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor2
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 descriptor1.37796447300923
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.37796447300923
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-5.992
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
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
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptorNA
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptorNA
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptorNA
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptorNA
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptorNA
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptorNA
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptorNA
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor1
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor709.782712893384
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor1.40760596444438
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_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor34.2616824143418
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor5.28571
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor2.64286
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor2.14286
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor-1.82286
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor1.82286
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor2.54597
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor-1.44286
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor-1.44286
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.38
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor-1.44286
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor-1.44286
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptorInf
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptorInf
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptorInf
PaDEL2DETA_EtaP_FFunctionality index EtaF 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 descriptor-1.83168
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor41.9881725
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptorNA
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptorNA
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptorNA
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptorNA
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptorNA
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptorNA
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor2.02
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptorNA
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptorNA
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptorNA
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor4.94065645841247e-324
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptorInf
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptorNA
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptorNA
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptorNA
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptorNA
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptorNA
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptorNA
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptorNA
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptorNA
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptorNA
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor0.93
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor2
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor41.988
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor1.75000000116886
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.0123456778434821
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptorNA
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor12.6187501445254
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor1.93
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.005268817204301
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL2DKier1First kappa shape index KappaShape Indices descriptorInf
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptorNA
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptorNA
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptorNA
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptorNA
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor34.5105403470167
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptorNA
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptorNA
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor-2.996
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.022
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor1
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor1
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.1048
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptorInf
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor6.75505269461078
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor20.99408625
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor1
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-1
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.071
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.064
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.248
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor0.13
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.277
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.24
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-5.992
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor41.988
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptorNA
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptorNA
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptorNA
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptorNA
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptorNA
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptorNA
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptorNA
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor7.38532934131737
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.962745098039216
Pybel2DMRmolar refractivityMolecular property descriptor1.108
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.830298616168973
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor1.51369896193772
Pybel2DMWMolecular weightPaDEL Weight descriptor41.9881732
PaDEL2DMWMolecular weightPaDEL Weight descriptor41.9881725
PaDEL2DnAtomNumber of atomsAtom Count descriptor2
Pybel1DnFNumber of Fluorine AtomsConstitutional descriptor1
PaDEL1DnFNumber of Fluorine AtomsConstitutional descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor2
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor8
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor1
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptorNA
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptorNA
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor4.70439638173391
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor29.5572860326079
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.999000000999
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor41.560602580634
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor41.560602580634
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptorNA
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptorNA
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptorNA
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptorNA
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptorNA
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptorNA
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.236673494870427
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor0.994897463395649
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptorNA
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptorNA
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptorNA
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptorNA
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptorNA
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptorNA
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptorNA
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptorNA
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptorNA
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptorNA
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptorNA
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptorNA
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptorNA
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptorNA
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptorNA
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptorNA
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptorNA
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptorNA
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptorNA
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptorNA
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptorNA
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptorNA
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF150mRadial distribution function - 150 / weighted by relative massRDF descriptorNA
PaDEL3DRDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF150uRadial distribution function - 150 / unweightedRDF descriptorNA
PaDEL3DRDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF155mRadial distribution function - 155 / weighted by relative massRDF descriptorNA
PaDEL3DRDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF155uRadial distribution function - 155 / unweightedRDF descriptorNA
PaDEL3DRDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptorNA
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptorNA
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptorNA
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptorNA
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptorNA
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptorNA
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptorNA
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptorNA
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptorNA
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptorNA
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptorNA
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptorNA
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptorNA
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptorNA
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptorNA
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptorNA
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptorNA
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptorNA
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptorNA
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptorNA
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptorNA
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptorNA
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptorNA
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptorNA
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptorNA
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptorNA
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptorNA
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptorNA
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptorNA
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptorNA
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptorNA
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptorNA
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptorNA
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptorNA
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptorNA
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptorNA
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptorNA
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptorNA
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptorNA
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptorNA
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptorNA
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptorNA
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptorNA
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptorNA
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptorNA
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor2.044
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor13.5101053892216
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor1
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor34.2616824143418
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 descriptor34.2616824143418
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor14.7706586826347
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 descriptor1999999998
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor2
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 descriptor1999999998
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor2
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 descriptor1.92549019607843
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor999999999
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor1
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 descriptor999999999
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor1
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
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.66059723233795
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptorInf
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor3.02739792387543
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptorNA
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor2
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL2DtopoDiameterTopological diameterTopological descriptor999999999
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor999999
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor999.000999000999
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor2
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor1.09861228866811
PaDEL2DTPSATopological polar surface areaMolecular property descriptorNA
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor1.09861228866811
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptorNA
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor2
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
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.41421356237309
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_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.707106781186547
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_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0693147180559945
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
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
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_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 descriptor-Inf
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor-Inf
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
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptorNA
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptorNA
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptorNA
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptorNA
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor999999999
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptorNA
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptorNA
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptorNA
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor2
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor2
PaDEL2DXLogPXLogPXLogP descriptor0.375
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor10
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DISCLAIMER

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.