Phloroglucinol

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.3739352
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor161.7750604062
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor109.3056742
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.4220459619396
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor8.95555555555555
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor225.118413864976
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.3407432
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor149.04777300081
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor101.7852622
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.7130904592
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor4.93333333333333
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor269.302710514093
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.07167085714286
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor145.663287449814
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor101.311069142857
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.65673041857143
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor5.11111111111111
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor256.671808108837
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.33568311111112
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor157.371084129322
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor67.6971594444444
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.22125480133333
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor4.81481481481481
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor183.549959181553
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.111736
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor169.114401678618
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor60.9376807499999
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.832126955568374
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor7
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor119.572670180566
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.882784
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor177.168844450337
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor15.122016
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.679462067
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor5
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor90.1943770617298
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0375298545247503
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1599792
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.31945558990776
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor38.62129944
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.22276428020376
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.51111111111111
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor45.4520609267874
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0213157584088469
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0497583999999999
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.439171396490001
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-5.90176143999999
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.07435708112
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-1.28888888888889
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor9.18978268893301
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.00491318507579009
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0088114285714286
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.378286155269415
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.0989445600000088
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0592491788668457
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.111111111111111
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-6.68600998893585
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0116856427666705
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0527804444444444
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.462891705236781
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-16.8115965511111
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0822635912016711
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-1.40740740740741
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-19.4353898660823
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.025375752041651
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1062815
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.220246447380586
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor21.156175985
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.033864266127835
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.52777777777778
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor3.30236185829975
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0453943010705548
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.153714
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.336682827779738
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-48.79608324
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.03260283879624
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-3.55555555555556
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-21.7135237165711
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.031051916525437
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0750759999999995
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.867386372361636
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor54.75112036
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.18346162030564
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.77777777777778
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor61.2883564777724
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor6
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.99729980201446
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor8.56885464165917
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.2859
PaDEL2DALogp2Square of AlogPALOGP descriptor0.0817388100000001
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor4.83259459748451
PaDEL2DAMRMolar refractivityALOGP descriptor35.7723
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.4021129368
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.62501245056914
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor16.966758
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor7.94592346202091
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.761485683458724
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.464615616705784
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.335218493979514
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.201184463531091
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.156622353758309
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0821332133044574
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0774359361176307
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.249999994516864
Pybel1DatomsNumber of atomsConstitutional descriptor15
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor125.609028
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2426.62590609299
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1639.585113
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor21.330689429094
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor134.333333333333
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor3376.77620797463
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor125.111148
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2235.71659501215
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1526.778933
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor25.696356888
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor74
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor4039.5406577114
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor169.505088
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3058.9290364461
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2127.532452
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor34.79133879
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor107.333333333333
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor5390.10797028557
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor225.063444
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor4249.0192714917
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1827.823305
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor32.973879636
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor130
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor4955.84889790194
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor194.681664
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor4058.74564028684
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1462.504338
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor19.971046933641
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor168
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor2869.74408433358
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor106.593408
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor2126.02613340405
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor181.464192
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor8.153544804
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor60
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1082.33252474076
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor40.310784
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1109.50591214549
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor6.096384
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor2.667677429094
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor6
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor186.502466585582
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.562947817871255
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.399688
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor19.7918338486164
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor579.3194916
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.3414642030564
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor52.6666666666667
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor681.780913901812
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.319736376132704
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.746375999999999
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor6.58757094735002
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-88.5264215999999
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.1153562168
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-19.3333333333333
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor137.846740333995
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.103176886591592
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.185040000000001
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-7.94400926065771
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2.07783576000018
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-1.24423275620376
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.33333333333333
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-140.406209767653
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.315512354700103
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.425072
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-12.4980760413931
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-453.91310688
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-2.22111696244512
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-38
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-524.755526384223
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.609018048999624
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.550756
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-5.28591473713406
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor507.74822364
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.812742387068039
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor60.6666666666666
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor79.256684599194
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.544731612846658
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.844568
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor4.04019393335685
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-585.55299888
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.39123406555488
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-42.6666666666667
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-260.562284598853
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.186311499152622
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.450455999999997
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor5.20431823416981
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor328.50672216
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.10076972183384
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor10.6666666666667
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor367.730138866634
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor7.7985537049875
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.47214875133854
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.508187954896528
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.266985688979868
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.142300780927809
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.0739415278850618
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0386364603617219
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0213450805143663
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.00994996915964336
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.16567030991732
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.192686656513151
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.361217267430066
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor7.03498644329062
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.7108125
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9969191873837
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor169.065177654998
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.364977330374276
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.556827303628781
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.556827303628781
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.556827303628781
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.556827303628781
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.556827303628781
Pybel1DbondsNumber of bondsConstitutional descriptor15
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor6.559242
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor6
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.85337115112852
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 descriptor4.57369159406875
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.57369159406875
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.18154055035206
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.40287120081881
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.40287120081881
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 descriptor1.7076093711337
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.7076093711337
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 descriptor0.887298334620742
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.887298334620742
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 descriptor0.579546905425829
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.579546905425829
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.38496250072116
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.58496250072116
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.58496250072116
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.58496250072116
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.58496250072116
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.58496250072116
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor1.91517
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor38.694
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.52920427718436
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 descriptor16.0433333333333
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 descriptor16.0433333333333
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.61770719176873
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.943469534150442
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.922143638774617
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor85.3550679964717
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor476.871857290411
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor78.0618644031278
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.52617754484555
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.50460501053776
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.946954268073173
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.510510099245448
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.546997983715296
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.308492106996059
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.295235888260183
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.507230590522873
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.497824296536
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.285477960263399
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.510510909157919
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.546993783635763
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.308494920312405
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.295243043074518
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.507231144637972
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.497822589133721
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.285486060243122
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.508183268780996
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.523715424417676
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.326482506841978
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.331664707439916
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.511715809684705
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.508958124868038
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.375990247566653
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor63
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.86603437131572
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor19.1302219016813
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor36.2324060934035
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor14.3804211454815
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor14.8106883142011
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor14.3760297446476
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor22.1332036941262
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.1438120049905
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor18.120921934784
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor14.3718456707957
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor17.2485354998517
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor18.1991012053848
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor15.3195821845221
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor3.99999
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.44444
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor9.75
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor4.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor5.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.08333
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.58333
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.05556
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-0.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.08333
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.26
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.11238
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.14762
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.16389
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.24918
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.69333
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.95556
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.58095
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.79167
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor4.51748
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.23248
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.31848
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor5.87863
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor2.34457
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.83695
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor10.39611
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor4.18152
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.50194
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.02583
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.03539
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.65318
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.26051
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.20411
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.46511
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.25
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.375
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor126.031694052
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.4
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.402784612815418
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.437532439193629
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.092926966308318
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.666666666666667
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor0.888888888888889
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.11111111111111
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.597215387184582
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.648736562333831
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.084890579865135
RDKit1Dfr_Ar_OHNumber of aromatic hydroxyl groupsConstitutional descriptor3
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor1
RDKit1Dfr_phenolNumber of phenolsConstitutional descriptor3
RDKit1Dfr_phenol_noOrthoHbondNumber of phenolic OH excluding ortho intramolecular Hbond substituentsConstitutional descriptor3
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor9.03
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.34891960206464
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.15283053463617
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.779957793584466
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.874095097683401
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.744997029296376
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.19620253164557
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.704379775983331
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.491778032409421
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.716791516230444
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.39040719525193
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.681845373282793
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.35453219891059
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.632911392405063
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.09166973475726
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.18840929841196
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.2962962962963
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.2962962962963
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.2962962962963
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.2962962962963
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.35372714486638
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.2962962962963
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.331749559550345
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.32656766212941
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.970842716437283
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.572593196733034
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.98792312205803
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.287974683544304
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.910999468971931
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor2.7954791554565
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.48477468737603
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.4834880667873
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor2.40229866451813
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.555809454503276
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.5253164556962
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.2204376395851
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.14067948943721
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor5.63020355315862
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.3280159184088
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.30087404004479
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor3
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.666666666666667
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.9375
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.333333333333333
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor8.67388888888889
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-0.145833333333333
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor755.018091513172
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor27.4775925348851
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor9.10582122211888
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor1313.9869837826
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor36.2489583820363
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor10.9529310663196
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor836.2124951926
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor28.9173390060808
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor9.4211854116235
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-1.38
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor9
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor3
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor3
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor9
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor120.063
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.722083333333333
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.53125
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.52192809488736
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.32192809488736
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.32192809488736
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor2.32192809488736
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor2.32192809488736
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor2.32192809488736
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.001981300995659
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor85.7569381887915
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.333333333333333
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0555555555555556
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.104166666666667
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0555555555555556
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.548611111111111
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor5.75123359580053
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor1.85387986281791
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.2528322001979
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.499999994294926
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.499999994395788
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor7.11111111111111
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.72222222222222
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor2
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.499999993720436
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.499999993209519
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.499999994260561
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.499999994197808
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.49999999306369
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.82806230904005
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.92738371525207
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.1983849170101
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.15065721109399
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.81896399436866
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.79270362470498
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.11481228852896
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.82783715718834
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.92713745347303
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.19824766771637
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.15051117535696
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.81873885451552
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.79247447360194
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.11467877923519
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.15115483628624e-08
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.18733184893583e-08
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.84059556897036e-08
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.94713346467581e-08
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.15715004853472e-08
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.1604183331192e-08
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.95580403587465e-08
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor51.814104376085
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor1.01812083333333
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.04184618990368
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.01666254967137
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor0.8034
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.032
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.567968053134594
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.311030433956414
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.33284287841829
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.15281105311251
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.333792657655825
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.367088607594937
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.20218627057936
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.130914045311578
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0550785887879712
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.286698664330082
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.00256191690685405
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.265972528507044
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.0316455696202532
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.147100260199542
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.311369252949382
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.329920667464548
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.350820223717527
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.435293394962764
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.369285377020165
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.40084388185654
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.427601949609901
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.676148425380016
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.664345739946193
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.166922213271295
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.547785193449203
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.152018385069903
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.719936708860759
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.0726559322275633
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-1.20955174608039
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.96083740886315
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.255167987732937
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-1.26345006376098
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.146355774661982
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-1.0126582278481
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.477723633952407
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.827392403158899
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.469286007180931
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.657382013457742
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.41764055466488
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.823568393181482
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.506329113924051
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.34841754648911
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.67388888888889
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.507679547787495
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 descriptor1.8125
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 descriptor1.8125
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 descriptor2.67388888888889
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 descriptor2.67388888888889
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.13861111111111
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.67388888888889
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8.67388888888889
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.722083333333333
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor6.26327060185185
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.646666666666667
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.646666666666667
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.722083333333333
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.122452622411704
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.67388888888889
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.13861111111111
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.892500000000001
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor1.5
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor6.24025146915571
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor1.5
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor0.75
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor3.22222222222222
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.58509413173653
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor14.3059720715725
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor19.5091020843725
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor19.5091020843725
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor19.5091020843725
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor19.5091020843725
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor19.5091020843725
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.145833333333333
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.122452622411704
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.13861111111111
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.145833333333333
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-0.145833333333333
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8.67388888888889
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.722083333333333
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor6.26327060185185
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.646666666666667
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.646666666666667
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.722083333333333
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.507679547787495
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.67388888888889
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.145833333333333
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor1.632
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.92
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.934
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.175
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor5.347
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.357
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.79
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor0.8034
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor31.4364
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor126.111
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor4.17237282948763
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor554.233606019758
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.99993754539895
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.00006242542137
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor277.125456889805
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.00006244196111
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor277.108153713248
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.65575880239521
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor12
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor12
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor15
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor12
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor9
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.01490196078431
Pybel2DMRmolar refractivityMolecular property descriptor32.511
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.04369992716679
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.651325381640546
Pybel2DMWMolecular weightPaDEL Weight descriptor126.11004
PaDEL2DMWMolecular weightPaDEL Weight descriptor126.031694052
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor10.1754593625323
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.76120011569356
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.51085950651685
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.35185813347607
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor6.11146733950268
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.95749737087695
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.71912984090673
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.56617381363786
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor9.32821229257107
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor15
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor9
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor9
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor15
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor3
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor3
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor3
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor12
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor12
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor6
PaDEL2DnCNumber of carbon atomsAtom Count descriptor6
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor3
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor6
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor3
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor3
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor3
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor6
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor3
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor9
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor3
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor3
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor3
PaDEL2DnONumber of oxygen atomsAtom Count descriptor3
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor3
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.499984467458525
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.500015540817877
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor3
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor3
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor3
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor3
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor3
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor48
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.500019902257868
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.500021029892771
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.500015606362887
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.500016974023325
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.50001996542624
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.500020512282145
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.50001578082717
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.49998009393875
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.499978966371088
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.499984389450737
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.499983021449688
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.499980030747468
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.499979483849727
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.499984214548624
RDKit3DPBFPlane of Best FitGeometrical descriptor0.000111139196056
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor15.3195821845221
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor17.2485354998517
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor18.1991012053848
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.25
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.56494935746154
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.09104245335832
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.43398720448515
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor3.89182029811063
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor4.11087386417331
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor3.89182029811063
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor252.367278830062
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor252.382963115583
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor504.750237768129
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor176.82235811866
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-192.076646401287
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-40.7949181588522
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor262.177426115131
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor284.795210889123
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor37.2669462442756
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.481545038823675
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor2.92307692307692
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.05037676421869
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor4.82038795731678
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor5.7594706533857
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.428905080996536
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.09378323564697
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor5.80394234087094
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor4.18629494772781
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.919042023224784
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor2.5650522499824
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor2.51230285173886
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor2.56564626762619
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor2.19515941400745
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor3.26393310561234
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor2.42123005639628
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor2.29718137872302
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor1.85930394570716
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor2.38953797976267
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.162874754985079
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.779142080853833
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.970993568387189
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor1.97166472866119
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.527482837487879
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor7.45662602413169
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor7.72739582395517
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor5.38059771900645
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor4.34276223647577
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor11.4828960737951
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor6.66943967126311
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor4.61743157148288
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor0.118054936906446
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor0.140970942737339
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.043323749176354
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.070724640228968
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor0.087448037995116
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor0.122925831185749
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.059571498155566
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor4.47384962948321
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor6.08837420298641
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.851000436562815
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor1.43964077144843
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor3.3577856880797
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor4.64683787680666
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor1.09995763067507
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor1.0559444927202
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor1.1986411799623
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.469139754871275
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.421029275943076
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor1.44240506089629
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor0.992017040131741
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.405923785134238
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor2.30076179001452
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor2.94451366906653
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.203535288597658
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.927213283708601
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor1.53576936285372
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor2.40615967796803
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.634194029186039
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor0.044514038435207
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor0.041245676664183
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.032470183830927
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.006095846686789
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor0.207758269400612
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor0.028215198135195
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.011058783580478
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor5.62944462621046
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor7.7341562188556
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.297748095166891
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.925241849169418
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor5.27529756938098
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor5.29957226511858
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.687942737544352
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor3.06963971631583e-06
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor5.02295862791435e-06
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor2.4536789975304e-08
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor5.49158862627452e-07
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor1.02867112248292e-06
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor3.44413898090434e-06
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor2.53101129500335e-07
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor3.67606397153051e-33
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor6.01717380174002e-33
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor2.9058801863475e-35
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor6.57753611642474e-34
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.22752834549056e-33
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor4.12585639701825e-33
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor3.02814582913058e-34
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor8.51626767210029e-82
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.39398731700435e-81
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor6.73198446300715e-84
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.52380535750382e-82
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor2.84378988434826e-82
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor9.55829377684343e-82
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor7.01524684703748e-83
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor3.8054511630062e-152
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor6.22896186569945e-152
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor3.00815322884375e-154
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor6.80904721787077e-153
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.27073313548413e-152
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor4.27107526093268e-152
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor3.13472759428806e-153
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor3.27984376642978e-244
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor5.36862013764593e-244
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor2.59266830487825e-246
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor5.86858433238107e-245
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor1.0952199817277e-244
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor3.68115604969589e-244
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor2.70176026946015e-245
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.454590409829737
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.331609635296179
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor13.0986420332188
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.333333333333333
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.200493079566076
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor8.99482405987913
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.545409590170263
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor15.48
Pybel1DsbondsNumber of single bondsConstitutional descriptor9
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.866025403784439
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.0680413817439772
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.204124145231932
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor3.41583333333333
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.437499999999999
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor26.0216666666667
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor2.16625
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor37.5796236111111
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1.94
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1.94
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor2.16625
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor113.776411976048
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.389549709069935
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.594316128917787
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.594316128917787
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.594316128917787
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.594316128917787
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.594316128917787
RDKit2DSlogP_VSA11MOE logP VSA Descriptor 11MOE-type descriptor17.2485354998517
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor15.3195821845221
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor18.1991012053848
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.745484400656823
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.519402557634882
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.747796737296076
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-3.24688279301745
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.03333333333333
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.19698343417407
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.749999999999989
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor15.3195821845221
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor18.1991012053848
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor17.2485354998517
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor9.83638203592814
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor6.85337115112852
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor4.18154055035206
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor4.02262192775417
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor2.41421356237309
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor2.34933530637463
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor0.985598559653489
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor0.696923425058676
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor28.3181622549065
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor29.4029678466493
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor28.3070889721789
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor47.8080974133619
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor22.7342317113729
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor37.734778451816
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor28.2965384596213
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor38.260443762395
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor72.464812186807
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor28.7323202552714
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor29.6915248231131
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor28.7225316040101
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor46.3669798829889
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor23.8638613410026
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor37.0697876550527
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor28.713205126288
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor1
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor1.99578191578136
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor1.74740024071062
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor25.9586490059437
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor46.5962927655083
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor19.5941635039477
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor20.1300474101141
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor19.5887211601243
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor29.9637607073325
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor16.9073243824814
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor24.424754496957
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor19.5835362663231
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor15.2235294117647
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor1.39293039899109e-08
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor4.25116041804389
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor8.05164579853411
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.19248002836348
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.29905831367923
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor3.19139240044556
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.15188665366544
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.65154014900028
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.11886529500585
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.19035612514311
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor19.1302218811975
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor36.2324060934035
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor14.380418446451
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor14.810686615376
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor14.3760270327658
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor22.1332036932003
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.1437784524198
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor18.1209218808472
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor14.3718429466113
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.8219112936983
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.82864308999694
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.7808374575868
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.73354588891417
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.27366500385254
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.74120017229812
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.96192343000327
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.96956982395855
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.8806900115353
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.74561014281964
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.97250459352472
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.76661197527157
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.96192343000327
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.96956982395854
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.8806900115353
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.74561014281964
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.97250459352472
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.76661197527156
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.12591879309889
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.19280401338135
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.84838598561046
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.54271429696864
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.04822521102959
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.58297284290407
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.0754580024069
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.16651808357142
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.78380838724559
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.54271429696863
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.37350853331004
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.58297284290407
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.0754580024069
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.16651808357142
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.78380838724559
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.47965062917015
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.37350853331004
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.54230878830552
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.959588039353546
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.18102790085802
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.377350563105832
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.571266654373843
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.656028654750942
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.486569122879278
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.959588039353545
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.14957236930389
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.377350563105832
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.571266654373843
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.656028654750942
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.486569122879277
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.78001662972597
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.77120087284366
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.859335375455
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.89124789702526
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.74208546405822
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.88115053131661
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.847419998049153
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.829935526536092
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.04336331712127
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.12722175433503
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.791112174276081
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.09402667655555
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.84741999804915
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.82993552653609
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.04336331712127
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.12722175433503
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.79111217427608
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.09402667655555
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.0689501621193714
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.168950968821617
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.498610530287058
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.521501412466066
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.152706756326741
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.514419498135764
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.0689501621193717
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.168950968821617
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.498610530287058
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.453575327851045
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.152706756326741
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.485500356296632
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.0995995601035025
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.193401587726729
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.481703340428828
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.453575327851045
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.190395293723501
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.485500356296631
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.951086618659219
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.14957236930389
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.211690387164961
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.478346803383046
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.593436319088952
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.368687977051459
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.959588039353545
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.14957236930389
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.377350563105832
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.571266654373843
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.656028654750942
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.486569122879277
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.76076662424196
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.94443897916644
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.20469261939097
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.64544689764324
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor7.18159194461187
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor15.6554989075018
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor26.0216666666667
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor29
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor9.76988072460819
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor2.97833333333333
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.3285490765633
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor181.803879274768
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor138.569262828295
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.26678155359156
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.536527420986197
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor6.18393694713571
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.24211915497977
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor359.60570950347
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor18.3743161773404
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor328.203642805948
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor241.385618210383
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.82827787329071
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.928942163955689
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor12.0038855361564
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.26110912214886
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor600.772616653117
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor25.8216358514045
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor482.84492181417
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor227.027806417593
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor3.79781346165763
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.01445690636477
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor15.4209935580639
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.08308806801301
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor583.171699408871
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.2992897228479
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor652.564114929255
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor271.848778154245
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor3.30698190732492
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.981981980151111
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor31.4628365205943
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.87339460323848
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor497.226019983688
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor44.7343415831088
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor890.573655971917
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor76.1570442757146
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor3.33709535816447
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.0654556630241
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor25.4790652091298
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.00648849714456
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor447.903404013803
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor37.5672487377975
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1033.99339932527
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor5.68146663009901
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor2.48611640822919
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor0.572584190486169
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor5.5916424852165
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.5916424852165
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor173.809185959601
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.65589948773994
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor199.565091830005
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.85452119059842
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor22.8289214233104
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor34.8289214233104
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor34.8289214233104
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor34.8289214233104
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor34.8289214233104
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor34.8289214233104
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor4.39663260313242
PaDEL2DtopoDiameterTopological diameterTopological descriptor4
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor60.69
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor3
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.333333333333333
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.30116840592228
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor78
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor5.43372200355424
RDKit2DTPSATopological polar surface areaMolecular property descriptor60.69
PaDEL2DTPSATopological polar surface areaMolecular property descriptor239.434692403786
Pybel2DTPSATopological polar surface areaMolecular property descriptor60.69
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor5.63770287045568
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.9956608990741
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor5.58517811991111
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.22949108732218
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor80.481857775714
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 descriptor107.537211754483
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4.16992500144231
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.223606797749979
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0240562612162344
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.0322748612183951
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor13.6531994617887
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor2.42861286636753e-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.94289029309402e-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0185435791581134
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.020797541457265
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0185202911406661
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0479952296645562
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00498879416847525
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0358717028749165
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0184980974105224
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor2.69845874040837e-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor2.15876699232669e-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00206039768423482
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00231083793969611
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00205781012674068
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0053328032960618
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.000554310463163917
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00398574476387962
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00205534415672471
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-32.3586371073847
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-32.5594663035675
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-3.58886851818918
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-3.4856284485878
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-3.58999949659439
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-2.73298828950124
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-4.77050494322235
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.99502586354647
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-3.5910786553749
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor14.4233760196869
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor9.22922728956546
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor8.92618094654659
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor4.57369159406875
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor2.40287120081881
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.7076093711337
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.887298334620742
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.579546905425829
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor0.256140966172396
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.0895497224367903
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.223606797749979
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.285001144311075
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor0.207966958333062
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor66.3141892985303
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor40.1578356377169
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor38.3696045512758
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor38.9603400307567
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor38.3639100354376
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor58.8368702761806
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor36.0330056946267
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor45.7506248659024
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor38.3584905999902
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.36824325539225
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor4.4619817375241
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.2632893945862
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.32892667008408
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4.26265667060417
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.53743003068673
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.00366729940296
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.08340276287805
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.26205451111002
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor3.77496350177636
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor3.32353582240322
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.28253903820916
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.29628978578257
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor3.28240545735361
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.66729183351627
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.22599180895169
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.44088490490941
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.28227831086522
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor13.5836265038821
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor26.0216666666667
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.437499999999999
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor3.41583333333333
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor13.38373199338
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor8.70163992612719
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor77.6249770618017
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-84.3216063265153
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-17.9089602695713
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor84
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor9
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor115.095833495513
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor125.025036131142
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor16.3601813602893
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor17.3817161805601
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.93130179784001
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor7.48371454334686
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor7.48371454334686
PaDEL2DXLogPXLogPXLogP descriptor0.573
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor42
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor33.353646849567
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor30.6494508525132
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor30.6494508525132
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor30.6494508525132
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor30.6494508525132
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor30.6494508525132
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We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.