Chromium hexavalent ion

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.7556
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor45.7856575801
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2703.59441521
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor134.56
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 descriptor1340.85106357515
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
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 descriptor51.9405075
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor11.6
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptorNA
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
Pybel1DatomsNumber of atomsConstitutional descriptor1
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.7556
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor45.7856575801
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2703.59441521
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor134.56
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1340.85106357515
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptorNA
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptorNA
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
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor51.9405075
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor51.9405075
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 descriptor0.408248290463863
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.68325082306035
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-0.0025
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
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor0.693147180559945
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor0.693147180559945
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 descriptor17.3610651196075
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 descriptor51.93721602054
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
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor0.01
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 descriptorNA
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptorNA
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 descriptor0.532467532467532
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor1
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor51.996
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
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor1.53246753246753
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor0.410516312955338
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor4.04466265441875
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptorNA
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 descriptor18.2419907518904
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptorNA
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
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.624
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
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor6
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
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 descriptor6
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
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptorNA
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor4.05180239520958
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
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor6
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
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 descriptor6
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 descriptor0.071
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 descriptor1.35
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.0025
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor51.996
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 descriptor6.94610778443114
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.650980392156863
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.604515659140568
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor1.77932342764095
Pybel2DMWMolecular weightPaDEL Weight descriptor51.9961
PaDEL2DMWMolecular weightPaDEL Weight descriptor51.9405075
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 descriptor1
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
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 descriptor1
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
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
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor1
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
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_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor17.3610651196075
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 descriptor0.363524763358791
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1
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
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 descriptor0.624
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 descriptor4.05180239520958
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptorNA
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptorNA
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptorNA
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptorNA
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptorNA
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptorNA
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor17.3610651196075
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 descriptor17.3610651196075
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor6.94610778443114
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_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_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 descriptor0.650980392156863
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_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
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 descriptor0.604515659140568
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 descriptor1.77932342764095
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
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
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptorNA
PaDEL2DtopoShapePetitjean topological shape index Topological descriptorNA
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptorNA
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor1
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor0.693147180559945
PaDEL2DTPSATopological polar surface areaMolecular property descriptorNA
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptorNA
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor0.693147180559945
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 descriptor1
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 descriptor1
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptorNA
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1
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
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1
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_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
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_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
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 descriptor1
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor1
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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.