Heptachlor

Heptachlor



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.79667522727273
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor153.165809806343
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor465.665410454545
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.88085747837477
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.87510695085284
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor359.926565842708
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.03628341666667
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor137.886701677812
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor198.843105916667
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.68828006458333
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.97082904663923
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor370.41071907749
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.22711035416667
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor141.678717766996
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor225.981552791667
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.66704875958333
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.8703467538612
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor354.608546378188
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.64104030434783
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor151.908653426045
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor307.97463426087
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor2.61234923281515
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.76495552330526
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor319.336024578532
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.91450672727273
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor158.935035097664
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor322.122622818182
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor2.49771840916809
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.76444416732483
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor288.800164517851
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.24191107142858
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor163.445043116292
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor303.452796071429
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.41088665821428
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.74293035687069
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor261.623987114321
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.44554642857143
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor175.170984602491
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor210.157728571429
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.92486463428571
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.41213229690596
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor179.276806107645
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.013963180082959
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.135693770661157
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.0151266774367
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor177.746216239669
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.3071715994053
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.076693503969739
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor44.352748757429
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.001079278434277
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.003232591081267
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.096237146367188
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2.04780429820939
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.000360023626244
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.002025066046842
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.660412521360656
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.002565134386474
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.001095144714187
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.108029837836406
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.573818713154255
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.005509683374452
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.021022662322817
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-1.94285601764239
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.001703932529483
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.012505018535154
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.230551239065054
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor27.0173352609893
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.064286140450073
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.005264453821329
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor6.65804857750286
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.001537298516567
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.000853018595041
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.050453693622614
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.11558538016527
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0098595483972
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.016451769062366
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor2.31847318750479
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.001912912480854
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.053439525531287
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.012654747254732
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-86.3965801682409
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.185505235823003
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.014831791484312
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-24.1683544764555
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.003586781611417
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.119610036894924
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.742394645844106
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-204.037352538371
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.415276515481631
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.001350308641975
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-45.8114999738925
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor15.6631749073692
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor15.0593939698317
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor4.0327
PaDEL2DALogp2Square of AlogPALOGP descriptor16.26266929
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor23.6566219649638
PaDEL2DAMRMolar refractivityALOGP descriptor75.801
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor16.8100497236364
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor15.8016523872383
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor36.193965
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor13.9847094941428
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.752997935783602
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.405434101414519
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.241561287395186
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.148770383157977
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.083240942625405
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.049752477545821
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.030801463891828
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.018796574362414
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.034033812054399
Pybel1DatomsNumber of atomsConstitutional descriptor22
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor193.526855
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3369.64781573954
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor10244.63903
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor63.378864524245
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor41.2523529187624
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor7918.38444853959
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor192.870802
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3309.2808402675
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor4772.234542
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor64.51872155
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor47.2998971193416
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor8889.85725785976
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor394.901297
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor6800.57845281579
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor10847.114534
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor128.01834046
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor89.7766441853376
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor17021.210226153
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor596.231781
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor10481.6970863971
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor21250.249764
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor180.252097064245
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor121.781931108063
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor22034.1856959187
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor490.29787
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor8741.42693037153
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor17716.744255
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor137.374512504245
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor97.0444292028654
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor15884.0090484818
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor258.77351
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor4576.46120725618
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor8496.67829
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor67.50482643
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor48.8020499923792
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor7325.471639201
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor66.118825
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1226.19689221744
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1471.1041
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor13.47405244
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor9.88492607834172
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1254.93764275351
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.307189961825088
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.98526295454545
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor22.3327869036075
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3910.41675727273
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor6.75777518691659
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.68725708733425
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor975.760472663439
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.025902682422642
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.077582185950417
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2.30969151281251
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor49.1473031570254
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.008640567029855
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.048601585124219
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor15.8499005126557
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.123126450550775
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.052566946280987
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-5.18543221614748
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-27.5432982314042
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.264464801973699
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-1.0090877914952
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-93.2570888468348
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.117571344534296
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.86284627892562
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-15.9080354954887
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1864.19613300826
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor4.43574369105501
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.363247313671696
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor459.405351847697
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.084551418411167
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.046916022727277
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor2.77495314924374
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor6.35719590908985
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.542275161846025
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.904847298430117
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor127.516025312764
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.053561549463923
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.49630671487604
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.354332923132505
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-2419.10424471074
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-5.19414660304407
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.415290161560738
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-676.713925340754
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.025107471279922
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.837270258264465
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor5.19676252090874
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1428.2614677686
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-2.90693560837142
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.009452160493827
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-320.680499817247
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor14.0596951391462
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor14.2772782505852
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.783765016420112
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.397386887560385
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.23675392574778
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.145860990969638
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.076703934093868
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.044290880034349
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.026099959799059
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.014394051094038
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.31718427967263
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.229882725038012
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.272173376817917
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor15.6445104612881
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor7.45921253563509
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9748557333315
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.8
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor467.27487180236
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.325183210592414
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.693774237918947
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.852023726341006
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.910045377310105
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.929385927633138
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.929385927633138
Pybel1DbondsNumber of bondsConstitutional descriptor24
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor8.406035
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor4
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor2
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor4
RDKit2DCalcNumBridgeheadAtomsNumber of bridgehead atomsTopological descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor12.8009649083212
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 descriptor8.03250265701272
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor13.3240052791419
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.70324792687586
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.84612824511997
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.55035086364731
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 descriptor4.5067835805374
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.28638740117229
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 descriptor3.89635340214297
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.60579846720866
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 descriptor3.08131158653574
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.59653833207268
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.93092753989608
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.19838763530001
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.454545454545455
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.181818181818183
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.090909090909093
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.090909090909093
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor5.09388
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor75.558
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.3530368222874
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 descriptor4.64315500685871
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 descriptor31.3491512345679
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.29709024140478
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor2.03350749829584
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.36735126115507
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-256.988136824947
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor824.980279424889
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor91.0506747560252
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.20598531072079
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.21185944555802
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.23758857579087
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.489236618985798
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.468256440556463
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.796949028108564
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.517591351974228
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.445861409485934
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.445997157726535
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.480564719428871
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.488533099351714
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.474321616081549
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.648256653257596
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.468983048332786
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.43455211940718
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.43826612442942
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.418939029725322
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.375267103949884
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.354512184766764
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.588301816929678
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.380776860848056
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.325571781827677
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.327596163402063
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.338084826636679
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor166
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.682525125254814
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor47.0714894566269
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor131.215775809869
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor42.9293046860152
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor44.0214182337517
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor36.7849962210654
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor42.5930090183134
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor56.4937766448086
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor44.7010529236691
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor36.9720844038247
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor14.0816986963677
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor27.2774726647557
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.1520402136678
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor81.2065792316276
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor10.00003
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.58824
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor13.75
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor2.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor11.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.80882
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.14706
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.66176
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.08824
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-8.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.51471
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.38259
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.08112
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.30147
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.11548
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.82727
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.98235
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.44468
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.74615
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.98235
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor24.95805
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.71078
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.96878
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor5.42423
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.68557
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor6.01765
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor30.38228
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor7.70322
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.46812
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.04181
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.05699
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.31907
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.09915
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.35398
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.59881
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.5
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.15
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.25
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor369.82109392
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.454545454545455
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.679155706002442
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.781196854003556
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.093254090762452
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.882352941176471
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.41176470588235
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.320844293997558
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.369050205837457
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.033695332813671
RDKit1Dfr_alkyl_halideNumber of alkyl halidesConstitutional descriptor5
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor4
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor5
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor7
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.6
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor89.07
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.09952162036856
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.562569139828325
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.93521622562765
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.497984958797113
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.443653316392011
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.992112758755995
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.51567251093288
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.17211416091642
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.701062184677352
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.10331536620987
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.639354943012186
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.599769359709002
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.1819760729217
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.682012505448223
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.05805903680002
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.857995082437423
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.17792660013455
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.803939838226268
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.760609318274467
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.961150715874353
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.823223486542243
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.835333569343906
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.12329347262465
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.881926379791941
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.15638923514154
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.17078479341867
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.824248839971945
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.11922581803131
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.781128996314569
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.65750913750022
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.881794795632237
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.79194967760601
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.90504819853092
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.2264144951347
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.75513069152747
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.07556709103462
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.35061403529474
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.160361775902787
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor2.73021085441697
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor3.04954785467553
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.637392976007994
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor2.62625136431287
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.89981093871419
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.43459850381069
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.555904313047759
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor6
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor6
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor5.19444444444444
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.61444444444445
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.403055555555556
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor2.73072187928669
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.862427983539095
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1726.96316043199
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor41.5567462685902
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor11.9975994282107
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor5852.7662093264
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor76.5033738427685
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor18.0213391052563
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1777.4843502841
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor42.1602223699556
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor12.1134707574489
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor1.51
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor5
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor17
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor368.281
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.322233367626886
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.11929098079561
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.6
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.52850407874122
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.26104398333728
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.00488616409184
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.27761343681911
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.3685225277282
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.3685225277282
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000586856222027
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor7629.56033732472
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.315789473684211
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.171428571428571
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.123677248677249
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.05765873015873
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.036641414141414
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.705195438090175
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor13.4911008935718
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor3.5806067554947
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.1504173843107
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.185553786371559
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.185946079563019
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor12.0554016620499
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.93877551020408
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.900890548692904
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.190858175391811
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.194018606101253
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.192560304471062
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.191355917136332
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.201721415631157
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.1916837402448
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.13203243280653
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.9545157351007
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.24999975184253
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.05123107005353
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor3.05338025677955
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.12857034163041
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.07830675154759
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.0489065044506
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.46380902095574
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.04899637975952
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.96119422901568
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.96953215205135
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.93520065819463
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.71345224536498
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.66806682162509
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.16776977671351
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.72531068799432
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.59616398266249
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.60185245054927
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.62386230865061
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor133.749894120615
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor5.68819406550069
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.21507378484284
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.19439193652115
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor5.2415
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.01472727272727
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.077294601076867
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.023822693300635
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.094803090595743
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.011520944532784
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.001172060265145
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.026404661959916
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.014890002082454
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.183707033156804
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.008070707364466
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.106420055976848
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.003228303393984
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.017936825491416
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.27411268536005
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.043804636061411
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.122030405635327
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.092156172492106
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.227115732636659
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.151999495868647
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.209284128397723
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.06864276045343
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.150115804860632
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.110096590277661
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.006286350441035
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.049701869475063
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.000650283210583
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.032097851547113
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.214513201390006
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.052273494934549
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.136996906828482
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.393824456870107
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.012466175439982
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.48606705670598
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.603914021290218
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.193390453123179
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.544912212964192
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.256874264322845
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.881470360150899
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.731332022244481
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1.14791390137527
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-1.35193656016906
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.017606558210042
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-1.03288975897394
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.57224537037037
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.166722927810879
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 descriptor0.387572016460905
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 descriptor2.73163580246914
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 descriptor0.730721879286694
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 descriptor2.46113425925926
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.73072187928669
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor2.14006515775034
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.57224537037037
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.30842592592593
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.30355024005487
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.322233367626886
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.322233367626886
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.207676611796982
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.207676611796982
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.166722927810879
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.30842592592593
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor1.16034293552812
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.971917009602195
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.73072187928669
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.30355024005487
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.9626
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor1
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor4.47979229920381
PaDEL2DMDEC.24Molecular distance edge between all secondary and quaternary carbons MDE descriptor2.03964890265551
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor5.08567526475977
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor8.54785397422688
PaDEL2DMDEC.44Molecular distance edge between all quaternary carbons MDE descriptor2.3811015779523
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.44135802469136
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.38619011976048
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor25.0759162257911
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor49.748664635205
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor64.2437778782673
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor68.6052940339037
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor71.7842806411764
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor71.7842806411765
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.205030864197531
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.118069553806746
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.66298182441701
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor2.12114197530864
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.48163580246914
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.20961762688615
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.30355024005487
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.286310871056241
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.30355024005487
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.186999314128944
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.186999314128944
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.118069553806746
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.20961762688615
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor1.06835048010974
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.862427983539095
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.12114197530864
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.30355024005487
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.022
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.275
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.313
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.764
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor9.78
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.424
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.79
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor5.2415
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor76.098
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor373.321
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor5.77749124955897
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor2215.36331106504
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.05324912467271
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.36179691446851
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor2103.36116989744
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.29294853664528
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1626.7941919443
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.960641399020142
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor32
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor35
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor59
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor86
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor109
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor117
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor108
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor87
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor61
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.04491978609626
Pybel2DMRmolar refractivityMolecular property descriptor76.58
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.07172416076276
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.863207307144311
PaDEL2DMWMolecular weightPaDEL Weight descriptor369.82109392
Pybel2DMWMolecular weightPaDEL Weight descriptor373.3177
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.8856658850261
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.69134788222914
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.6937321388027
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.7202201551353
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.74370325817375
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.77230041793584
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.7994039989928
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.8284010017012
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.8565789971105
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor3
PaDEL2DnAtomNumber of atomsAtom Count descriptor22
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor2
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor19
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor24
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor2
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor22
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor22
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor17
PaDEL2DnCNumber of carbon atomsAtom Count descriptor10
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor7
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor2
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor2
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count descriptor1
PaDEL2DnF8RingNumber of 8-membered fused ringsRing Count descriptor1
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor5
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor1
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor3
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor2
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor2
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor17
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor2
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.730862130224231
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.947286524275224
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor7
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor7
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor3
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor3
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor3
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor6
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor3
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor3
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor7
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 descriptor94
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor7
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.457035857581039
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.457297386375346
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.460572116927874
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.462679070734169
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.461706869647375
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.460903944757555
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.467814277087438
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.297604896291248
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.299153859199701
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.286953400239456
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.291700865634633
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.296764429654761
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.297298423998044
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.289370031060469
RDKit3DPBFPlane of Best FitGeometrical descriptor0.967042851028763
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor9.74834458288222
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor4.33335411348544
RDKit2DPEOE_VSA5MOE Charge VSA Descriptor 5MOE-type descriptor34.8028196706975
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor58.5557997745978
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor11.8358120923228
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor15.4416605724329
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.09104245335832
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor4.76217393479776
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.73766961828337
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.31748811353631
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.78749174278205
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.12989871492307
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.33271879326537
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor5.44673737166631
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor5.43372200355424
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor5.25227342804663
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1614.1713910835
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor2092.16313639737
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor2208.5853464432
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor487.104104563715
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-560.290064110902
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-66.883705719148
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor230.115967738768
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor264.690215313987
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor24.1669690368772
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.402355653156792
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.93287671232877
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.83380379938071
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor2.11197980449202
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor2.70205089523657
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.187794719845178
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.893379692442508
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.61493933808844
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor2.2374587688625
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.606174849536537
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor8.14747825838246
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor8.14154595804037
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor8.23532703503429
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor8.14955774223539
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor7.32107111824513
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor8.13364546260363
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor8.13837934054152
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.722872993135482
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor0.901557931204041
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.203751059350923
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.344441821532213
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.620166746720466
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.749211922244762
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.244434935540828
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor8.64344807932492
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor9.28340054261831
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor7.59860224654751
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor7.72302486075986
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor7.19053600025327
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor8.70488729908707
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor7.57078197892957
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor11.345765719899
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor12.1828981607897
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor13.8235643369416
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor8.58227563111413
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor8.35453739514011
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor10.1308387413064
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor7.04206979672224
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor20.8517408809946
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor20.9441959538721
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor49.1894487838424
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor18.1971313126711
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor16.3863753758043
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor18.0270956674943
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor14.8765306017296
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor15.905180360963
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor16.2941261978819
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor28.3291803863176
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor13.6993235948642
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor9.89886527181969
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor13.4994962749337
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor11.1420177642016
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor11.1079177054541
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor12.1730724103511
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor13.4374670970126
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor7.28557867132798
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor6.51410200034181
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor9.65953981607054
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor5.30921224039616
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor2.50409634739086
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor2.30443937948126
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor5.62613393376386
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor2.52306361932214
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor1.89224282012812
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor1.98350505523687
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor2.09658856348528
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor12.5820133232945
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor11.9274031276024
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor44.2765478626809
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor10.7215688032493
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor6.39744809886464
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor8.93785903102621
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor7.3589337481582
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor2.51649248609238
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor2.75161556342703
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor2.01203616941081
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor1.5154604304434
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor1.55441722009056
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor2.0737947113665
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor1.05361731165612
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor2.90390527383229
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor2.41179655708969
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor15.6885240877043
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor3.0770693497639
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.44328048851948
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.81768862572278
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor2.14760287840147
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor0.460659225936282
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor0.528648608157602
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor0.215260845841103
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor0.215369856375497
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor0.22814899442161
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor0.380779834643378
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor0.125312740113007
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor2.70852854378021E-16
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor3.15351125240672E-16
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor5.61665176399329E-17
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.18184379619379E-16
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.34119368528084E-16
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor2.26748556805852E-16
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor6.70107520218932E-17
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor3.23214665073321E-53
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor3.76315572470392E-53
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor6.70225203623359E-54
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor1.41031751834246E-53
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor1.60047589918627E-53
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor2.70584127520162E-53
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor7.99651931460781E-54
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor7.43918181928996E-112
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor8.66136431163794E-112
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor1.54260548306096E-112
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor3.24601869132449E-112
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor3.68369152084603E-112
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor6.22782546576795E-112
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor1.84049696771675E-112
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor3.30244196171647E-192
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor3.84499984585627E-192
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor6.84801796942848E-193
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor1.44099023187595E-192
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor1.63528432937565E-192
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor2.76469007587202E-192
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor8.17043401310475E-193
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor2.82762048522179E-294
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor3.29216999294876E-294
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor5.86341747046433E-295
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor1.23380623971333E-294
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor1.4001649453671E-294
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor2.36718597463614E-294
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor6.99569798846667E-295
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.947513967817408
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.143333067275014
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor9.79839985900863
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.368421052631579
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.19975732268176
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor7.51967180571893
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.052486032182592
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor22.324
Pybel1DsbondsNumber of single bondsConstitutional descriptor22
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor2.61046203798117
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.291666666666667
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor2.42120457240401
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.863365314776184
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.179558378198271
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.786638622804931
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor2.36799792388287
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor5.3937037037037
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor4.26120713305899
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor8.82052897805213
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.30355024005487
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor0.912094478737997
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.625783607681756
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.394675925925926
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.394675925925926
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor162.496182634731
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.342757599949094
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.731268973765268
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.898070988992011
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.959228395596804
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.979614197798402
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.979614197798402
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor81.2065792316276
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor19.4587865645734
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor11.8358120923228
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor22.216612917895
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.46848920863305
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.921626388168114
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor4.62829337094501
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.63761467889906
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.17818425076455
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.583020408163186
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.52941176470585
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor81.2065792316276
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor11.8358120923228
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor19.4587865645734
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor22.216612917895
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor21.1341107784431
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor12.8009649083212
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor7.70324792687586
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor8.4546450588315
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor8.77745260632064
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor7.15872106578485
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor5.42302005249445
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor3.60377127534392
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor2.03003003114074
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor85.5806826586504
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor88.2946629792069
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor70.6390775426242
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor84.7453706549308
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor117.707453688856
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor89.9840904737229
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor71.0595579667747
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor94.1429789132537
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor262.431551619737
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor86.5308815583541
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor88.8910094656687
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor73.6431055882727
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor85.8050036824537
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor117.08412341903
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor90.3613389731225
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor74.0141292689687
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor8.76909374461848
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor15.9072531975868
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor26.2001779141606
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor61.7920989175379
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor158.479875649087
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor57.9612544802819
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor59.1288243926505
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor51.4472257918673
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor57.6022883114818
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor76.1278923006617
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor59.8568148695193
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor51.6440991692487
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor22.9882352941177
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.736445752021438
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.53782228901493
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor15.4371500952787
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.09005185637377
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.22888290974522
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.33194738754546
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.04735315779139
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.88730137759
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.31537288077191
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.35377230993934
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor47.0714894566269
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor131.215775809869
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor42.9293046860152
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor44.0214182337517
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor36.7849962210654
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor42.5930090183134
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor56.4937766448086
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor44.7010529236691
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor36.9720844038247
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.07430619419635
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.07393289526432
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.41708593350773
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.06269557522912
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.00573481816644
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.03737015436021
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.52148582431315
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.5320404369545
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.84550280202708
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.48775634724433
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.5630678416055
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.45714924555196
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.90913357107785
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.90266317962829
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.81375379726279
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.92046220816108
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.80205344183152
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.84286962768832
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.89193418742329
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.87313645163422
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.61788971781886
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.86132632173436
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.74415113332273
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.80825341791983
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.49463886585434
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.54052941420495
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.38426044580225
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.40929211402179
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.37712645538136
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.35192115433386
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.42697974465245
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.430099092515
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.24700774885247
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.37846882074905
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.24756847368109
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.29121984563792
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.78955518950609
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.75195119290967
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.07457704945641
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.7737002734066
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.49542696395287
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.61643942728074
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.74720677631209
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.71181530892496
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.95146116060278
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.76850820985459
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.45948768112
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.59369700937712
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.70788755608622
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.70435796432285
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.72339690108287
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.74295131483053
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.80291485975899
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.76892689121197
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.55933746606205
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.55337672009644
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.61703333032674
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.61422177319503
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.6716912267056
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.64758922787205
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.28215126463461
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.27819014468366
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.16364830870948
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.3183233871271
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.31957338793492
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.36273903714151
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.08014649150031
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.06997639225141
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.05332269398493
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.1356283734658
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.11122622455755
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.1774632567573
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.082371647535277
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.035384321388869
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.469142418463574
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.323158291119116
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.240459378330446
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.415719215181887
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.048085646204269
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.03129138155612
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.34603462675573
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.165298336578253
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.194846641643037
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.266557410229573
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.370175544954355
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.424537508259391
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.2076525406422
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.049448482418252
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.145607129441809
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.066497296929533
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.44783689349848
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.493334588594483
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.511283225174599
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.264390378080317
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.181133698996441
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.134938085474414
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.7079301026169
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.66356164612965
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.18738580584075
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor3.43398720448515
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.93634273583405
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor6.16751649088834
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.791638037086
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor8.5775354204224
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor8.82052897805213
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor23.5779315367808
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor3.30061899862826
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor2.72702760631001
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor24.5030864197531
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor18.9905607571748
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor9.65491083676269
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptor0.30355024005487
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor12.1753173688839
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor204.941254355317
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor329.111728157017
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor4.2151287077358
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.861693435521753
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor2.93591888739854
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.49166676102126
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor581.308075765241
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor20.7985447390769
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor353.77555006586
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor610.878055962413
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor6.88782910756074
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.41609477189046
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor4.68459481786077
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.49651947185324
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor913.908544543557
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor29.5948761805768
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor511.490220213541
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor1104.23424494225
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor9.23042792081215
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.9173151321179
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.0523781064136
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.38827248185701
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1133.81729923113
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor39.3904743768434
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor691.473899994896
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor1561.64776182933
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor11.3854562229699
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor2.38691319718556
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor7.68041220745071
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.34831851724129
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor1313.65640903353
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor47.7953440868299
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor837.550688283183
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor1693.46282788007
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor12.6792417059127
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor2.68427710315572
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor8.85218988931087
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.10290842923742
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor1370.41353725727
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor53.5469937477771
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor984.654786702929
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor1340.03479304824
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor11.2568569713264
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor2.43500600698152
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor8.00623650141794
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.62712861005564
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor1057.66312455154
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor6.98344273715737
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor679.576036505613
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.84900575888222
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor33.6270897323069
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor71.7429676334203
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor88.1074956100205
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor94.1074956100205
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor96.1074956100205
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor96.1074956100205
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor8.58609453276995
PaDEL2DtopoDiameterTopological diameterTopological descriptor6
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor3
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.02430681959637
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor730
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor7.25276241805319
PaDEL2DTPSATopological polar surface areaMolecular property descriptor37.6440357968693
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor6.6085892817317
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.9744545403839
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor6.62476485938017
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.68763330847564
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor114.991353735107
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 descriptor245.6514858485
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.08746284125034
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor2.70293642509916
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.32437770339128
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor2.69271941489729
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor1.02878987626548
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.137066696576625
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.685173493484414
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor2.18948455763135
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor34.0124567674653
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.111386217925929
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.000676096213633
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.15800742385912
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.142432375443764
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.257809188223372
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.162909372584251
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.094910009472764
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.132987421946481
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.254377066655781
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.006552130466231
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor3.97703655078465E-05
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.009294554344654
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.008378375026104
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.015165246366081
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.009582904269662
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.005582941733692
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.007822789526264
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.014963356862105
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-3.73107784944645
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-12.4085977791212
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-3.13669254303509
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-3.31310951534209
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-2.30441043196496
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-3.08475408966438
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-4.00320437855419
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-3.42975123600803
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-2.32719391723401
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor32.6127875676054
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor53.3636692950632
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor34.3152132289569
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor13.3240052791419
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor7.55035086364731
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor8.28638740117229
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor8.60579846720865
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor6.59653833207268
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor4.82770592374407
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor3.05369529648989
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor1.55455751815608
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor9.21094507130316
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor16.0753896201007
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor26.1061281974189
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor123.482132521402
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor291.793106183087
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor111.530478009365
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor112.711746927538
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor105.801472449317
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor111.177953472515
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor110.061245764123
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor113.476428327623
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor105.956206929733
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.2636548542001
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor17.164300363711
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.56061635349204
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.6301027604434
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor6.22361602643043
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.53987961603027
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.47419092730136
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.67508401927191
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.2327180546902
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor8.18736399842437
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor9.64927651813215
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.01430642817012
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.03221720065923
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor7.92465954225007
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.00892457343585
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor7.99176288388735
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.04371173021426
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.9271439731741
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor30.1448346559433
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor-1.48163580246914
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor44.4523533950617
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor-2.44604166666667
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor0.11337962962963
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.469907407407408
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor3.69296296296296
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor30.3175690781234
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor30.7964420071417
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor349.360841094024
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-401.851280291984
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-47.9703362517453
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor388
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor42
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor165.043791019555
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor189.841135365257
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor17.3330352799609
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor34.0239324962353
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.00140779389619
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor17.6692356680403
PaDEL2DXLogPXLogPXLogP descriptor3.55
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor108
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor96.0054359361179
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor69.9769877993651
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor50.2649766177813
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor44.8989439952999
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor41.0980042210423
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor41.0980042210423
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DISCLAIMER

NeurotoxKb is a comprehensive knowledgebase of potential environmental neurotoxicants specific to mammals compiled from well-established resources based on the observed neurotoxic endpoints in published literature. The presence of any of the potential neurotoxicants in publicly available chemical compilations, regulatory lists, and guidelines worldwide is reported here solely to support future research on neurotoxicity of environmental chemicals. We do not claim responsibility for any errors or omission in compiled evidence supporting the neurotoxicity of chemicals in our resource, and hence, users are advised to exercise their own informed decision in using the compiled list of potential neurotoxicants in our resource. Further, this work on the compilation of a resource on potential neurotoxicants and their toxicological endpoints is solely based on our scientific understanding of the topic, and this does not necessarily reflect the views or policies of our employers or funders.