lambda-Cyhalothrin, (-)-

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.22830185999999
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor165.522416121703
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor132.820010468986
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.62830208384262
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor7.9781614845298
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor245.181387279931
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.88656480769232
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor144.049054490944
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor111.298594028954
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.92820984403846
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.59708372902817
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor289.211898430009
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.10742643678162
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor154.232339921503
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor104.066035413275
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.64769647074821
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor5.51642542926068
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor244.412365264063
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.98554976785714
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor155.395285710591
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor89.4266712038
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.45528341075707
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor3.58313583921223
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor209.396919893534
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.82265063414635
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor161.959958389939
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor68.4103012990438
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.26975685570178
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor3.41753446083844
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor180.276669213556
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.27953444036697
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor161.866722203734
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor85.2937980485138
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.41116839288384
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor4.42493959300789
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor209.340190012088
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.16077241121495
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor158.923859763693
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor89.0410796429309
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.46962874990742
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor4.41844063689858
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor215.00834299691
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.29430818644067
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor170.698719372168
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor69.4075558512
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.24620954327742
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor5.87984759712631
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor178.642385482853
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.73937145263158
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor157.967807757732
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor67.7603897000589
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.40450601197199
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor3.3571041802036
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor192.235123946007
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.017101628014928
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1584981124
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2.71420887743445
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor51.8724865110499
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.262392513271224
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.51094002438653
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor48.4216875719499
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00841585992590746
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00296339432307688
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.0495020621242708
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.811660951539089
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.00707036853494625
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.200837319592464
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.172157552090392
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00061770897200289
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0553449885195402
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.649907782466088
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor6.27131831484869
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.000262646098417004
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.37486388569166
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-1.30583173368478
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0012606223202997
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0150390142071429
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.267860359237102
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.50772762506975
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0732442889198945
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0780268755307335
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-10.8506342547433
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-7.36734378019799e-05
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00980027922926829
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0317730524340989
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor7.79269791905422
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0285814611747141
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.034646609120412
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor9.72454509738079
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.00068886497750014
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.034121556253211
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0228517603257421
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-5.48500282196078
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0430239925083233
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.665152457739577
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor3.34424677348798
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.00226010391713081
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0118193981943926
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.467030161126555
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-12.0001976018397
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0813840450680579
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.336041911493433
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-11.1544253024318
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.00385085105828019
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0202995291254237
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.770639218198746
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-6.35206694101983
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.0477410373314696
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.111805726700405
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-1.12849655681517
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.00189833878147591
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00761658187368417
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.235750977859898
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-4.24244275026429
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0313377202028663
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.386089010821521
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-6.85751759979021
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor12
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor112.601828717785
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor117.512269231549
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor3.9232
PaDEL2DALogp2Square of AlogPALOGP descriptor15.39149824
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor97.998555736353
PaDEL2DAMRMolar refractivityALOGP descriptor119.2745
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.98201111616001
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor93.3142337982145
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor60.506067
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor112.871804992662
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.735844848675552
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.440456378769105
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.29326902264918
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.18223354894892
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.115891623110506
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0751928685762198
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.046486131282481
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0304717185721461
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.389492503256863
Pybel1DatomsNumber of atomsConstitutional descriptor50
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor411.415093
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor8276.12080608513
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor6641.00052344932
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor81.4151041921309
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor398.90807422649
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor12259.0693639966
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor410.10137
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor7490.55083352911
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5787.5268895056
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor100.26691189
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor187.048353909465
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor15039.0187183605
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor705.346100000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor13418.2135731707
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor9053.74508095491
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor143.349592955094
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor479.929012345679
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor21263.8757779735
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor894.381574
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor17404.2719995862
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor10015.7871748256
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor162.991742004792
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor401.31121399177
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor23452.4550280758
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor962.186028000001
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor19921.0748819625
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor8414.46705978239
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor156.180093251319
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor420.356738683128
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor22174.0303132674
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor902.469254
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor17643.472720207
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor9297.023987288
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor153.817354824339
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor482.31841563786
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor22818.0807113175
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor873.202647999999
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor17004.8529947152
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor9527.39552179361
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor157.250276240094
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor472.773148148148
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor23005.8927006694
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor978.728365999999
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor20142.4488859158
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor8190.0915904416
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor147.052726106735
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor693.822016460905
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor21079.8014869767
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor735.240288
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor15006.9417369845
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor6437.2370215056
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor133.428071137339
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor318.924897119342
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor18262.3367748707
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.855081400746402
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.92490562000001
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor135.710443871723
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2593.6243255525
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor13.1196256635612
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor175.547001219327
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2421.08437859749
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.437624716147188
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.154096504799998
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-2.57410723046208
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor42.2063694800326
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.367659163817205
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-10.4435406188081
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor8.95219270870036
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0537406805642514
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor4.8150140012
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor56.5419770745497
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor545.604693391836
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0228502105622794
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor119.613158055175
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-113.607360830576
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.141189699873566
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.6843695912
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-30.0003602345555
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor168.865494007812
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-8.20336035902818
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-8.73901005944215
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-1215.27103653125
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00906183284964352
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.2054343452
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-3.90808544939417
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor958.501844043669
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor3.51551972448984
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-4.26153292181068
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1196.11904697784
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0750862825475153
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.7192496316
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor2.49084187550589
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-597.865307593725
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor4.68961518340724
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-72.5016178936138
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor364.52289831019
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.241831119132996
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.26467560680001
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-49.9722272405414
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1284.02114339684
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-8.7080928222822
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-35.9564845297973
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-1193.5235073602
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.454400424877062
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.39534443679999
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor90.935427747452
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-749.543899040339
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor5.63344240511341
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor13.1930757506477
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-133.162593704191
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.180342184240212
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.723575277999996
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-22.3963428966903
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-403.032061275108
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-2.9770834192723
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-36.6784560280445
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-651.46417198007
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor110.106440051129
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor91.9823691635422
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.562751574335873
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.29668082848198
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.166898276285194
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.0919648335263028
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0475447062988708
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0263520098778693
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.013097055003236
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00628556159407838
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor1.72297074008903
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.432591384163323
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.310041160443024
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor10.1149219834355
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor3.82022758483887
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.968854077464
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor1028.35248366419
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.295356357620518
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.6085119857258
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.7209837340857
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.816813040093675
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.852938444569849
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.859656395728131
Pybel1DbondsNumber of bondsConstitutional descriptor52
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor30.249933
PaDEL2DC1SP1Triply bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor3
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor13
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor1
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor1
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor2
PaDEL2DC4SP3Singly bound carbon bound to four other carbons PaDEL Carbon Types descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor22.8111903089421
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 descriptor16.6893698583936
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor17.4452988044121
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.5350604993805
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor9.4125028668961
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.79046733990533
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor7.7708154112339
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.1780155379745
RDKit2DChi3nSimilar to Hall Kier Chi3v, 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 descriptor5.25231797276308
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.59259184471853
RDKit2DChi4nSimilar to Hall Kier Chi4v, 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 descriptor3.41518610369658
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.55091947927678
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.88524645498133
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.02065636953998
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.35097750043269
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.780391000173076
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.565293250129807
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.525293250129806
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor6.92996000000001
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor113.93
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.33277409887559
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 descriptor56.1059688870647
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 descriptor57.1667778464195
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.39034628299125
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.27934153867345
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.08612380817022
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor78.1246106919261
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1939.74947204854
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor90.810679217688
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.33625418705048
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.29145466951487
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.072467691414
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.51994806585856
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.551600066358605
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.424708719589176
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.521601172846239
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.522347646580208
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.556162710494039
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.463925482854434
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.422787324288057
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.407620511155518
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.616884695121108
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.304167787044385
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.406411417829216
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.341822378586025
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.357970065110329
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.390038708728968
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.431125705477126
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.237748123963161
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.260354848279596
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.407495122641053
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.393469580434802
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.250572143449234
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor802
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.961503560640243
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor199.186429737357
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor278.575424182766
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor162.418620592382
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor166.247291752575
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor161.078623294531
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor249.885123465412
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor185.136485025421
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor203.283127925061
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor161.305427252496
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor40.5326591069768
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor23.2276738818348
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor17.0624751582648
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.07602010683388
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor50.2456768101509
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor24.2683225181771
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor21.0746657978326
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor14.47141
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.46682
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor34
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor15
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor19
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.09677
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.48387
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.6129
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.03318
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-4
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.12903
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.24325
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.08369
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.15956
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.20525
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.68257
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.91705
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43933
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.59888
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.91705
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor30.73587
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.87899
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.13699
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor30.61005
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor6.9071
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor7.62791
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor61.34592
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor14.53501
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.99148
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.02835
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.03668
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.98742
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.22281
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.24606
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.50904
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.22836
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.0691
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.27641
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor449.100555808
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.38
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.452796015025751
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-1.06137543358963
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.065856853757244
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.16129032258065
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.80645161290323
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.41935483870968
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.54720398497425
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor1.28267221340494
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.043881317078497
RDKit1Dfr_alkyl_halideNumber of alkyl halidesConstitutional descriptor3
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor2
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor2
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_C_O_noCOONumber of carbonyl O, excluding COOHConstitutional descriptor1
RDKit1Dfr_esterNumber of estersConstitutional descriptor1
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor2
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor4
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor1
RDKit1Dfr_nitrileNumber of nitrilesConstitutional descriptor1
RDKit1Dfr_para_hydroxylationNumber of para-hydroxylation sitesConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.304347826086957
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor159.08
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.5946122822254
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.595867607074028
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.899977723491247
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.559438542446561
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.976468652589565
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.570907429167819
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.902321068977104
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.89161514683843
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.515645334486065
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.74873693604506
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.62078484173666
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.962167282376519
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.380480247078102
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.954238398186773
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.870001541370507
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.681126467314319
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.852984870662402
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.891378762334978
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.24209110065104
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.641676449442598
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.19128702850105
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.03459431506408
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.847727287369566
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.690911623150951
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.76018806925089
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.830712767231479
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.699690594662691
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.835000015971221
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.3450737562473
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.28218767505355
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.83153130987936
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.03844526114086
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.771081144250326
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.22713454037752
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.843014453321829
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.37392200995563
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.03099123161639
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.14922637520155
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.3570591960933
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.32638670121706
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.10276418272458
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.17716784834864
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.599844739302064
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.15033870035615
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.00205646749754
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.982826704561621
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.772616302199109
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.4047137216668
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.968456929834477
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.04644626262281
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.627461136814608
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.769465878430099
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.939388645691384
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.04009822865451
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.732566085465628
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.14395020712998
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor15.3333124995873
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor7.92544309802298
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.93469466753376
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor9
PaDEL2DGGI10Topological charge index of order 10Topological Charge descriptor0.25905927966534
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor5.33333333333333
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor2.60416666666667
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.70333333333333
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor1.53888888888889
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor1.02054421768707
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.43406320861678
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.43337427563618
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.352816358024692
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor12.8989389464101
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-4.37024703515961
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2785.92436795029
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor52.7818564276617
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor14.070939876484
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor6919.66504564113
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor83.1845240753419
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor19.055851400572
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2977.86371636128
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor54.5698059036431
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor14.3869347098017
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-2.98
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor23
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor4
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor31
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor430.704
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor1.30969824663518
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.17278376165281
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.318181818181818
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.7586097347934
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.62319982023475
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.29287868934203
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.86346518960165
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor5.07856293964492
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor5.11856293964492
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000364358385475
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor7055026.6781695
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.272727272727273
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge descriptor0.00925211713090501
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.115942028985507
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0578703703703704
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0396124031007752
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0334541062801932
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0221857438627625
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0111298258619687
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.0135429461136306
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.0110255111882716
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.622506715908188
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor22.6995602842609
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor8.63787073284653
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor5.20242142387965
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.654318490548813
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.660048311877518
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor25.6198347107438
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor10.5081216159933
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor6.53333333333333
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.603386657860788
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.700658655434085
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.655895349186965
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.679303780650295
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.67355650894957
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor18.8262447482552
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor19.44069368186
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor16.0274113820241
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor18.8794214285399
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor18.9002209345488
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor19.5691282327265
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor17.7159813574383
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.03722521786484
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.01356013474663
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor4.50346970411899
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.39664176641954
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.99004088698252
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor3.71519452977096
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.64422238038231
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.60063361846048
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.68352727769396
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.25759795858844
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.31026753662668
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.63646667665346
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.6063736218586
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.28376085485446
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor182.388491074397
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor9.32079864905191
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.78599883137501
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.78599883137501
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor6.54398
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.024
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.492108699742577
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0186967168138772
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.0182381181256254
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0156472343265478
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0269457708484156
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.057203289773529
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.00355538108486166
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.036119892881759
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.349183896776427
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.23944648765588
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.120898741060211
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.00100096643437962
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.391594238620437
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0269679104377443
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.073713585583741
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0948845003856516
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.098688189204617
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.0290660372478688
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.279140162982413
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0222239272071778
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.224086247275466
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00430797803213064
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0618321510639534
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0117061928056663
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.150227961742189
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.108926359286672
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.00986818597861575
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.200830363108082
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0402806666651169
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.215280521241153
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.00841930793010384
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.105740117562947
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.163968064377855
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.189451387126956
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.0690650603310503
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.13215723761258
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0745712236910689
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.172068614545246
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.231340319482919
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.310161460224037
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.0957128031693305
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.230360110557018
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.225174530455157
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.128074264217065
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.283927749483738
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.122455416508069
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.181945120065684
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.0318449548906608
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.0233056015476193
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.111003395689513
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0480547166042096
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0868580822279001
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.0817859916809765
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.119430694924111
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.109967418451981
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.141620789023526
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.7260994402373
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.457370815414609
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 descriptor5.62024703515961
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 descriptor5.92751726835577
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor12.6793707923303
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 descriptor5.6793707923303
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 descriptor5.62293340255957
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.85620177201851
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.614562342303976
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.7260994402373
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12.8989389464101
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.795271884025266
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor1.08658312862182
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.626617129213179
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.626617129213179
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.426122297692046
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.72596399761142
PaDEL2DmaxsFMaximum atom-type E-State: -FElectrotopological State Atom Type descriptor12.8989389464101
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.74455450533315
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptor9.53708444256695
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptor1.94426575734317
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.94426575734317
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor3.0449
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.5
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor2.62408516864177
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor3.72767827633986
PaDEL2DMDEC.14Molecular distance edge between all primary and quaternary carbons MDE descriptor1.78885438199983
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor12.9015805369538
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor18.8104522795345
PaDEL2DMDEC.24Molecular distance edge between all secondary and quaternary carbons MDE descriptor2.62383682669147
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor7.59643528722007
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor4.08664899735899
PaDEL2DMDEC.44Molecular distance edge between all quaternary carbons MDE descriptor0.25
PaDEL2DMDEO.12Molecular distance edge between all primary and secondary oxygens MDE descriptor0.534522483824849
PaDEL2DMDEO.22Molecular distance edge between all secondary oxygens MDE descriptor0.2
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.79609717244126
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.64049816766467
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor20.7684875247727
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor39.3547998152236
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor43.9373134844451
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor46.8767569460268
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor47.5332248415672
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor47.5735378428472
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.391808582486493
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.426122297692046
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor12.6793707923303
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.14376361128405
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.674273220477524
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-4.67751726835577
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.366022837855659
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.489589753603229
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.723411266243746
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.503736863327294
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.503736863327294
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.457370815414609
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.72596399761142
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor-0.366022837855659
PaDEL2DminsFMinimum atom-type E-State: -FElectrotopological State Atom Type descriptor12.8989389464101
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.39515786407155
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor-1.18740030811707
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor-4.37024703515961
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptor9.53708444256695
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptor1.94426575734317
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.674273220477524
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.022
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.972
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.036
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.607
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor12.636
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor2.431
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor3.11
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor6.54398
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor108.156
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor449.856
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor8.8071090949457
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor9014.78235748049
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.17624059731598
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor3.65643561218463
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor7664.0632690718
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor3.1085779733569
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor2465.4563388016
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.699833137724551
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor102
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor49
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor59
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor69
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor83
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor88
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor94
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor91
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor95
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.01105882352941
Pybel2DMRmolar refractivityMolecular property descriptor109.167
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.03450109249818
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.68160489721148
Pybel2DMWMolecular weightPaDEL Weight descriptor449.8500696
PaDEL2DMWMolecular weightPaDEL Weight descriptor449.100555808001
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.3470295258564
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor5.10594547390058
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.95842469302978
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.87005341179813
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.75405263903576
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.67299964255444
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.57449725626267
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.5003715993754
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.4147722475618
PaDEL2Dn3RingNumber of 3-membered ringsRing Count descriptor1
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor50
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor3
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor7
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor13
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor33
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor52
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor9
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor43
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor43
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor24
PaDEL2DnBondsTNumber of triple bondsPaDEL Bond Count descriptor1
PaDEL2DnCNumber of carbon atomsAtom Count descriptor23
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor1
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor10
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor5
Pybel1DnFNumber of Fluorine AtomsConstitutional descriptor3
PaDEL1DnFNumber of Fluorine AtomsConstitutional descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor19
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor7
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor4
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor3
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor10
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor31
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor10
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor3
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor4
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.274792472378946
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.846231954842381
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor8
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor14
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor2
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor1
PaDEL2DnsFCount of atom-type E-State: -FElectrotopological State Atom Type descriptor3
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor2
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor3
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor2
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor3
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptor1
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor1
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor2
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor4
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor8
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor6
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor162
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor16
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor4
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.769545660365876
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.773365541251679
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.735591105240525
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.800439103622724
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.770596899457977
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.78620252043353
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.78237100596638
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.165026492955559
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.159662466615107
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.206690411702139
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.144008909443081
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.162681333031343
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.149260369111488
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.160935703881164
RDKit3DPBFPlane of Best FitGeometrical descriptor0.857159699170798
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor9.4737259076001
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor22.6005313314737
RDKit2DPEOE_VSA12MOE Charge VSA Descriptor 12MOE-type descriptor6.1039663877483
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor12.1456038053953
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA4MOE Charge VSA Descriptor 4MOE-type descriptor18.4331366977629
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor61.8562697387557
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor35.5983647894046
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor5.563451491697
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor5.91790604616139
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.78418963391826
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor6.52649485957079
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.27666611901606
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.68213122712422
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.08140436498446
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.50938833662798
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.5834963087817
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor5.83773044716594
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.09807428216624
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor6.2709884318583
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor2322.52636024585
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor7152.29207331951
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor8451.9286141253
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor374.69836938597
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-878.310831091883
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-54.4979524926387
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor452.822980077896
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor1061.43864095666
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor36.3127267250493
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.469387701707927
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor3.67632241813602
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor4.56190560753203
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor13.5472027658574
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor16.4502770858649
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor8.64878274812234
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor6.05663022347335
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor15.5922521552549
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor12.1467053135498
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor5.33138235552635
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor13.0652106461434
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor15.6448616253141
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor8.79593454444726
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor6.80412983332648
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor16.4677478696106
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor12.2352990858665
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor6.45246043238034
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor8.09781758224722
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor10.3418401461625
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.809327914159149
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor3.43747928572418
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor5.35292801509107
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor8.55839910522044
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor2.358755298228
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor11.8908226815151
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor15.0414196191303
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor3.8304445022921
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor4.49574518535188
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor13.7729035011453
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor11.6182392064699
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor3.93330340535578
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor10.0245485769784
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor13.4726941003134
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor1.87838038559525
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor4.2632558536494
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor5.69835239801622
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor10.679760425469
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor3.20834762252909
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor9.76719137910155
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor12.1730125924454
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor4.49379841590759
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor4.76628960103028
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor7.14871601509666
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor9.71367923427443
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor3.76961494833111
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor4.96959458885165
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor6.24722972179142
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor3.04508369085938
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor2.81468030979821
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor3.31314642617287
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor5.06022096764522
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor2.27617033964002
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor1.89644761063196
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor2.86304366097159
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor0.201510819896344
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor0.564000291942423
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor0.911587097700908
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor2.08430582129733
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor0.38019408619992
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor5.06824503968958
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor6.37457132037629
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor0.931693585219453
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor2.34002788177618
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor3.12568695983953
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptor5.18249238433808
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor1.68132741563492
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor2.05205467988745
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor3.16462303618013
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor0.060249306909853
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor0.499830821294939
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor0.880842802718349
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptor2.26892668460861
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor0.280262108995978
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor2.70300211711878
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor4.39876725958406
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor0.027179056980326
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor0.501157428724884
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor0.961499175714068
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptor3.02921738694884
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor0.23734186409953
PaDEL3DRDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor0.002651343793599
PaDEL3DRDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor0.004336109020337
PaDEL3DRDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor2.1808152120727e-05
PaDEL3DRDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor0.000476961804316
PaDEL3DRDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor0.000924644278143
PaDEL3DRDF150uRadial distribution function - 150 / unweightedRDF descriptor0.002975094395659
PaDEL3DRDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor0.000220550007088
PaDEL3DRDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor0.056469020719935
PaDEL3DRDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor0.092431452038397
PaDEL3DRDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor0.000446379311498
PaDEL3DRDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor0.010103932804783
PaDEL3DRDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor0.01962438876855
PaDEL3DRDF155uRadial distribution function - 155 / unweightedRDF descriptor0.063378408255667
PaDEL3DRDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor0.00465161658607
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor15.8119292012041
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor15.7063151638929
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor15.8657967309719
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor14.3370319898547
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor14.3955216164654
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor15.2316114597875
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor14.7425121016327
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor5.12164427552433
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor6.40551078714554
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.752702201043775
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.7980518173291
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor5.62978726334618
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor5.01101613998604
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.31244817682845
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor33.306330282011
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor39.4191856724447
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor21.2063293380215
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor21.1373198118416
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor29.8652578746415
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor33.1876948156065
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor20.6037311048711
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor17.7528347037935
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor20.9205367820476
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor9.46481604973592
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor7.91502169912271
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor23.4515021394503
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor16.6018550199146
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor7.87586611840568
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor30.2905397506626
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor36.1226498725325
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor12.3598937238407
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor14.5920812767647
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor34.3872018884158
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor29.3346494932016
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor12.925387461043
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor15.46956413947
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor19.3976813248415
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor3.90885615114255
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor6.45520225095448
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor12.5603960302671
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor15.1323032613651
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor4.96101064495133
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor20.7628693361402
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor23.9036919539082
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor12.5266571765792
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor8.50719662866364
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor30.5417214515878
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor18.0454296032231
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor8.83169678205446
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor36.8693604498962
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor42.7362726343834
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor22.0145970919365
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor18.256402695804
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor54.6338378149446
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor33.9444838838021
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor18.5160456408359
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor17.4004953498934
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor19.9097641340107
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor11.2929678381555
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor7.65828213320564
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor25.4866900875731
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor15.3634470514846
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor8.16186717515489
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor25.7010575846011
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor29.984982035653
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor16.0131160423578
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor14.1222829079755
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor31.2887092228652
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor24.4766614606634
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor13.4053987838701
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor27.3598202097246
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor31.646578217509
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor16.6832054523787
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor12.2953766520379
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor49.9316178745455
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor24.2862239392549
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor12.2512465468065
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor23.9685157893639
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor29.0000059549758
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor12.205748962008
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor10.6957439375366
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor31.8034946709528
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor21.8542422859311
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor10.123357465462
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor22.0859402667063
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor28.1924545314185
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor10.1030221699343
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor9.1579526720655
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor30.0151859981815
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor21.0899165291324
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor8.53247736665411
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor18.9169186804511
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor23.9688672559534
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor5.65212659734524
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor7.73783697410343
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor19.768210350228
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor18.4435785280168
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor6.54675330001679
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor21.9834290389911
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor24.6418629538213
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor14.1115951763422
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor12.0721364548677
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor31.1405096831731
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor20.3033886848591
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor12.3021979998445
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor14.8289236988207
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor18.7747397274513
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor6.57894426296952
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor6.06562138062735
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor16.0150354758063
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor14.2041720749883
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor5.86390762883607
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor19.8404218081844
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor23.5337027597062
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor8.55469649906565
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor8.59700345251409
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor24.9706173661627
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor18.4275478247952
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor8.14224779807249
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.859945221868713
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.132197785648898
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor1.96148312227466
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.242424242424242
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.424242424242424
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.184516082983618
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor3.49907753538752
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.140054778131287
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor51.2000000000001
Pybel1DsbondsNumber of single bondsConstitutional descriptor37
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor3.67219321079474
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.45534180126148
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.977823325835801
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.340206908719886
PaDEL2DSCH.3Simple chain, order 3ChiChain descriptor0.166666666666667
PaDEL2DSCH.4Simple chain, order 4ChiChain descriptor0.547409508396029
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.496193731869368
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor1.08287718306729
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor1.33655849358231
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor12.6793707923303
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor16.8334152552817
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor0.254516275089873
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor62.1498771631097
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor2.49786265747547
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor2.60526627889083
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor5.60220126939555
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor5.60220126939555
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor382.024908383234
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.311597190938275
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.64197238526366
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.760628645556148
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.861727341389925
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.899839182445155
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.906926535250578
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor4.73686295380005
RDKit2DSlogP_VSA10MOE logP VSA Descriptor 10MOE-type descriptor13.1712451430245
RDKit2DSlogP_VSA11MOE logP VSA Descriptor 11MOE-type descriptor11.4990236665678
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor11.6009398902325
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor12.1456038053953
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor9.53140013787187
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor28.5819154292503
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor25.5148922788265
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor65.705610075102
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.03603156643047
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.93742263623739
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor2.65484860180828
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-9.52573366066204
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.59587124305887
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-3.07299842858231
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.5399159663863
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor27.4395082346964
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor17.5702451781844
RDKit2DSMR_VSA2MOE MR VSA Descriptor 2MOE-type descriptor5.26189155473849
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor17.2508025617196
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor26.127739304573
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor71.269061566799
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor17.5682449793601
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor34.9916568862276
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor22.8111903089421
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor14.5350604993805
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor14.3701821098098
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor10.7517793879863
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor7.99652199462494
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor6.24100809182625
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor4.09077955285833
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor2.86434154578174
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor323.400986604287
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor331.155471550699
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor320.102173685519
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor509.889247052274
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor369.941091694658
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor410.233584572864
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor320.670735842174
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor398.372859474715
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor557.150848365533
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor325.042947544957
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor332.717909160568
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor322.243180622461
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor502.721942499277
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor371.913021086012
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor407.755360033685
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor322.719055169905
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor6.26239597974184
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor7.57810201456642
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor9.41362364388451
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor298.972457618912
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor412.12679571661
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor245.405582613497
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor251.834442882556
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor243.931672946673
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor381.85967605343
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor283.779863740496
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor309.674802925539
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor244.155927931177
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor50.5529411764705
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.167187269529784
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor12.8507374024102
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor17.9726080117914
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.485256372418
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.7328357793732
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor10.394941310402
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor16.2168368548154
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor11.997194228581
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor13.153398710764
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.410292102255
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor199.186429737357
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor278.575424182766
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor162.418620592382
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor166.247291752575
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor161.078623294531
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor249.885123465412
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor185.136485025421
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor203.283127925061
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor161.305427252496
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.97773110501111
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.99604188809751
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.9995719011798
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.90748231585107
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.29266386866165
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.90467236933709
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.87561956267549
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.88953897776273
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.84232482305575
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.80269410083756
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.67409945963479
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.80503012061662
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.75695751588035
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.78160679670821
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.75745308167615
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.70183912284574
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor4.53537841722162
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.69585246925731
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.57174446905645
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.59404360234928
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.68961959934672
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.38552458088498
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor4.45161290322581
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.40005789743024
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.41319006590789
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.43843367147365
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.37296995392096
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.23743055089146
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor4.45161290322581
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.25971848298844
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.09170134469964
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.11453018636737
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.1425918091534
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.83730253131821
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor3.92743164153485
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.8675077285793
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.96894317606709
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.98929649545027
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.03496521207575
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.80549112535187
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor3.76442520275426
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.81791390497275
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.89242643553441
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.94508198943661
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.89560333261786
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.69489308249316
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor3.67310256206944
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.67520341493013
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.85481779161831
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.84085430389893
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.94367074994231
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.95029170802728
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.83614335765826
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.94792282562115
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.75921822816657
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.73614255695727
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.87240418511126
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.83956677819206
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.73289357824572
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.85077253582406
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.57835577805534
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.55824716228859
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.72534992186579
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.72991005181319
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.6760945401257
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.71130012055954
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.46904556367381
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.44277076340931
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.59782364324026
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.6486240889637
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.56255112524702
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.64527537527991
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.31420195557969
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.28157850574038
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.4230369603061
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.52073649128374
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.23554518353414
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.50095980706459
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.09904665779949
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.07718050038889
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.24962972258435
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.34228178799812
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.09310987072953
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.30279971282788
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.904132907746728
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.878624190353856
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.19628299201844
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.10104128521086
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.919577294013678
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.13454068594835
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.824694855809681
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.765965708386201
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.10229525804553
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.05826267053271
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.892931462613102
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.0981716889437
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.4833820449012
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor4.20469261939097
PaDEL2DSRW3Self-returning walk count of order 3WalkCount descriptor1.94591014905531
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.57215403217776
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor4.26267987704132
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor7.13009851012558
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor6.40191719672719
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.7787879291047
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor8.4448375292241
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor3.45192799522285
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor-0.366022837855659
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor51.725054624909
PaDEL2DSsFSum of atom-type E-State: -FElectrotopological State Atom Type descriptor38.6968168392304
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor11.1397123694047
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor-2.46929763320666
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor-5.0227769097286
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type descriptor9.53708444256695
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptor1.94426575734317
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor86.679012345679
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor34.080244860574
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor19.0321972877148
Pybel1DtbondsNumber of triple bondsConstitutional descriptor1
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor72.6166966349959
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1462.59798621257
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor701.592929694404
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor11.7706641137991
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor2.89645330055667
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor43.5410848999976
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor8.91322723459829
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor1691.04263194826
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.2898192011792
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor185.12133822141
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor157.013198727886
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.61924756055731
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.586411343306353
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.72310225025749
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.29565870316637
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor397.320662527077
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor18.5379015920094
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor347.970856197747
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor251.51254843595
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.91299155107295
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.909028938396144
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor12.5731433387266
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.27712416673231
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor585.109024327329
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor25.2288335504794
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor486.842055519476
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor293.991082973064
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.66946853211237
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.12121946105805
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor11.5051224991224
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.14591570868429
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor676.88613668056
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor30.6012888122055
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor626.50584343227
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor285.442689953179
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor5.15386594433188
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.23774683252854
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor13.3578617104418
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.89946769726735
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor740.541077449291
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor39.7740506663747
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor772.451842267458
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor429.374205384733
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor6.98146535963367
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.70958472184492
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor20.9523302627146
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.79691769103172
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor1046.28168350562
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor46.0297176681741
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor890.299762466814
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor521.957330781059
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor8.43506617698813
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor2.05810594895329
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor25.5191785889045
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.62336881958111
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor1249.81469938239
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor52.4815210429259
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1071.89357102402
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor453.24922194766
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor8.2088278886914
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor2.01001768087126
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor36.1603914807588
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.34556412452648
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor1179.4297026033
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor56.0902763925051
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1135.43168387802
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor502.382737605146
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor10.442866553185
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor2.40689036346059
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor23.8910249154319
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.25755884755931
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor1432.27242533211
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor62.924856871077
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1306.85320403683
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor587.532230408966
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor10.3700188828724
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor2.50244095165912
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor30.2492087561583
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor8.03766167734032
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor1455.82611468807
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor24.4641035845805
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor711.623030465801
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor25.1377810943006
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor87.9304867396699
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor181.159991011737
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor214.643934467102
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor243.173259480082
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor253.928146982246
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor255.928146982246
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor21.7884790447315
PaDEL2DtopoDiameterTopological diameterTopological descriptor16
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor59.32
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor8
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor23.5863307315861
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor794
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor7.97933889526233
RDKit2DTPSATopological polar surface areaMolecular property descriptor59.32
PaDEL2DTPSATopological polar surface areaMolecular property descriptor115.898318998065
Pybel2DTPSATopological polar surface areaMolecular property descriptor59.32
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor24.5267284981848
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.8025507387437
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor24.890696384356
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor22.643964592675
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor142.198146489375
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 descriptor391.911326616538
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.95419631038688
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor1.72739161378312
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.180165397845568
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.283230586838831
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor0.105062038781105
PaDEL2DVCH.3Valence chain, order 3ChiChain descriptor0.166666666666667
PaDEL2DVCH.4Valence chain, order 4ChiChain descriptor0.512891711531604
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.407229278829011
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.549978206040932
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.551956493029281
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor258.72335506261
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0571016866642022
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.397050781378283
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0421291480072303
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0201427031566054
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0240447056486887
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0508560658893237
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.323289345194541
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0310853652391385
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0280831334565417
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00184198989239362
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0128080897218801
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00135900477442678
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.000649764617955013
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.000775635666086733
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00164051825449431
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0104286885546626
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00100275371739157
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.000905907530856184
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-8.87505703433431
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-2.86344239041868
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-9.81774782104329
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-12.1052308654277
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-11.556305382638
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-9.23414320860381
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-3.50054340871369
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-10.7601562390811
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-11.0750169587245
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor274.00961157956
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor210.559149535232
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor200.923607820952
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor17.4452988044121
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor9.79046733990533
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor8.1780155379745
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor5.42592517805186
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor3.28058473462208
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor2.18721681986315
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor1.15254084028477
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.590842789843368
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor2.65281136584706
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor2.64596778019993
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor2.83434260964025
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor343.367771998241
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor398.186616143848
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor345.272181350926
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor330.35781888706
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor342.644450491136
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor265.412618884676
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor718.602799412563
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor284.202234198256
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor343.321787112246
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor11.0763797418787
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor12.8447295530274
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor11.1378123016428
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.6567038350665
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor11.0530467900366
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.56169738337663
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor23.1807354649214
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.16781400639536
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.0748963584596
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor18.1002864923801
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor18.5594544185452
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor18.1174324160655
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor17.980546736739
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor18.0937492983493
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor17.3019855690392
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor20.3896571879911
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor17.5140268386727
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor18.0998713028818
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor260.808829253816
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor49.2423689107711
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor5.31976759941094
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor12.6229334025596
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor8.23486540372401
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor-0.371338576033106
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-1.26961673904316
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor17.4388056393585
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor-5.07163407492816
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor3.29829287862477
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor251.785507678774
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor197.507187179399
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor310.070900276188
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-726.820964193884
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-45.098219189726
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor2982
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor45
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor374.720683542309
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor878.363136537546
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor30.0495566222254
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor61.6400194169688
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.98838772312803
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor20.7145952276721
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor8.71632777394957
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor2.48408486213763
PaDEL2DXLogPXLogPXLogP descriptor4.058
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor164
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor96.324148659107
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor56.7970004393741
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor42.7660083664452
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor34.9704303025157
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor33.2809183339626
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor33.1351640863716
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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.