5-Nitro-1,2,4-triazol-3-one

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.94360472727273
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor184.067102261454
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor167.568051727273
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.20333070997255
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor16.3686868686869
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor230.148210558211
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.453508
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor179.455407654327
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor155.089501909091
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.36051678181818
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor6.63636363636363
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor253.085799694767
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.517593
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor177.754386061094
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor150.27854725
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.278955576875
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor9.50173611111111
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor234.421001744485
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.7690656
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor188.795189514027
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor118.5283584
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.927620632133333
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor9.57777777777778
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor176.064819890802
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.891116
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor183.710254907539
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor122.667895666667
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.841433464094333
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor9.92592592592593
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor175.101109284361
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor11.411442
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor185.317781249325
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor136.0474965
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.588985993
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor28
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor149.202203794912
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0357328342965789
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.155808066115702
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.30611076577423
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor27.7632255371901
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.114232406407289
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.45867768595041
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor21.6492670916776
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0259469593130876
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0293976859504133
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.935920058700827
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-1.94598452892562
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.00375137256198342
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.470156106519743
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.69709312929621
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.00950543145758458
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0398067520661156
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.246441415031882
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.71596657644628
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0328214352574256
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.903222566574839
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-7.01384838423163
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.00169756467454628
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0365922115702479
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.054927482157661
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-9.01722386446281
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0213285670279923
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-1.20211202938476
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-5.90872914196659
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00692926805339474
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0677710156106519
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.00478494163300914
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor3.55144681634527
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.00452812509283473
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-3.50862156922763
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor7.52962435750217
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.00615648577254332
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00291388429752043
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.00885637512567797
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-13.8630098099174
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0747028645789834
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.57667584940312
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1.16327534169987
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor5
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.79037111053088
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.75740711744272
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor1.5181
PaDEL2DALogp2Square of AlogPALOGP descriptor2.30462761
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor2.77508346668129
PaDEL2DAMRMolar refractivityALOGP descriptor22.5323
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor11.8193354476364
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.51661793663499
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor11.659586
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor3.96391396793303
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.761485683458724
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.466486366973074
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.326860069695818
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.20601416593776
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.132615764132085
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.102279615925824
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0774359361176307
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.530553921528094
Pybel1DatomsNumber of atomsConstitutional descriptor11
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor109.379652
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2024.738124876
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1843.248569
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor13.236637809698
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor180.055555555556
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2531.63031614033
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor103.988588
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1974.0094841976
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1705.984521
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor14.9656846
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor73
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2783.94379664244
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor152.281488
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor2844.0701769775
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2404.456756
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor20.46328923
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor152.027777777778
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor3750.73602791177
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor146.535984
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor2831.9278427104
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1777.925376
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor13.914309482
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor143.666666666667
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2640.97229836204
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor89.020044
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1653.39229416785
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1104.011061
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor7.572901176849
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor89.3333333333333
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1575.90998355925
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor45.645768
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor741.2711249973
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor544.189986
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.355943972
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor112
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor596.808815179648
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.393061177262368
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.71388872727273
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor14.3672184235165
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor305.395480909091
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.25655647048018
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor60.0454545454545
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor238.141938008453
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.285416552443964
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.323374545454546
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-10.2951206457091
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-21.4058298181818
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0412650981818177
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-5.17171717171717
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor18.6680244222583
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.152086903321353
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.63690803305785
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3.94306264051011
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor27.4554652231405
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.52514296411881
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor14.4515610651974
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-112.221574147706
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0254634701181942
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.548883173553719
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.823912232364915
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-135.258357966942
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.319928505419885
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-18.0316804407713
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-88.6309371294988
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0623634124805527
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.609939140495867
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0430644746970822
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor31.9630213471074
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0407531258355126
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-31.5775941230487
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor67.7666192175195
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0246259430901733
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0116555371900817
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0354255005027119
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-55.4520392396694
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.298811458315934
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor10.3067033976125
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-4.65310136679948
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor3.66163514714114
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.61282372670862
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.441201884179359
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.227062918435553
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.10573020728828
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.052841936596519
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0266831488925616
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0115816993078889
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.00378758484464695
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.12237209752183
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.324933683696375
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.259303036501312
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor6.80263329071105
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor3.46829838317705
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9969222328904
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9948440431792
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor271.340156975361
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.508557795942259
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.860863645212199
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.908618106128052
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.908618106128052
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.908618106128052
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.908618106128052
Pybel1DbondsNumber of bondsConstitutional descriptor11
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor5.720414
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 descriptor4.11917206239151
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.11917206239151
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.19837730275766
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.99009291015198
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.99009291015198
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 descriptor1.25844752581694
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.25844752581694
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 descriptor0.661619830964521
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.661619830964521
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 descriptor0.34763879350578
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.34763879350578
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor1.52317159110577
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor0.181818181818181
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor-4.44089209850063e-16
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor-4.44089209850063e-16
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor-4.44089209850063e-16
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor-4.44089209850063e-16
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-1.79842
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor31.6394
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.58567891923745
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 descriptor17.3483333333333
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 descriptor17.3483333333333
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.52030551366442
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.52171391553148
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.02915350098126
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-57.4362985889494
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor516.58425516693
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor92.1272754078664
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.66784037154324
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.47818541044743
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.18938341113294
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.63543505046483
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.561364854583406
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.724049578776235
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.416424731783424
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.67660086483847
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.554248890079988
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.533677479439339
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.502824848520807
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.593144132895129
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.202173311802952
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.338280602090728
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.510059446730632
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.566380419764917
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.260344478719494
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.44741902025181
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.36579652618588
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.595491024952294
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.274448167107105
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.481180059974141
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.357556100602523
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.395361452974102
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor68
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.980963360509043
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor19.9774106141535
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor32.0799595491978
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor13.891010885865
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.7692228272959
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor13.8529372334357
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor32.1320814868401
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.1395624240967
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor24.5436718432593
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13.8449263595182
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor16.5613937280076
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor14.9088554528374
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.0826603292482
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.09868180830104
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor3.59999
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor12.5
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor6
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor6.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.38889
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.66667
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.72222
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.1
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-0.5
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.05556
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.54849
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.54849
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.15152
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.36135
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.98182
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.13333
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.98182
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.98182
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor3.06717
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.21564
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.30164
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor7.20352
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor2.79349
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.40486
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor10.27069
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor4.19836
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.3408
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.02396
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.03352
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.80039
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.31039
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.1561
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.35294
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.27778
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.38889
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor130.012689924
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.454545454545455
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.553987037874384
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.537989524314405
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.08859433274506
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.66666666666667
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.33333333333333
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.55555555555556
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.446012962125616
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.433133421772275
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.084595055460579
RDKit1Dfr_Ar_NNumber of aromatic nitrogensConstitutional descriptor3
RDKit1Dfr_Ar_NHNumber of aromatic aminesConstitutional descriptor2
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor2
RDKit1Dfr_NH1Number of Secondary aminesConstitutional descriptor2
RDKit1Dfr_NhpyrroleNumber of H-pyrrole nitrogensConstitutional descriptor2
RDKit1Dfr_nitroNumber of nitro groupsConstitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor9.07
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.66378509101998
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.789271564039163
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.97979173098831
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.568128240654534
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.06020941812435
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.659853646227605
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.689064882564695
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.816852920865472
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.530060665866926
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.12034539277725
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.593374526075398
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.37807106404818
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.555279565144251
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.1756958355446
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.877541639293499
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.13040944208959
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.683082516764966
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.40380887013721
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.879653626888152
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.10610648498612
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.19968875296696
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.883153761109293
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.58892073330032
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.561139927301217
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.20453401935117
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.883141177881908
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.80778684311362
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.789969332771127
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.629302206386639
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.64515347766292
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor6.68943767797762e-05
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.83966442734378
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.036371092900453
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.49886449659349
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.876024408407557
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor5.57429147964116
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.32544707069591
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.676253255919252
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor2.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor1.11111111111111
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.597222222222222
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.41
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor10.1166666666667
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-0.79375
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor973.617482509614
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor31.2028441413537
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor9.91127336170791
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor1679.57874679799
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor40.9826639787849
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor11.8868502128815
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1000.94387116198
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor31.63769699523
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor10.0031452478445
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-1.66
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor5
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor2
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor2
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor9
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor128.047
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.854652777777778
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.545138888888889
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.93626002753153
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.27761343681912
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.4594316186373
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.4594316186373
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.4594316186373
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.4594316186373
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.007978703801459
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor130.495929805619
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.277777777777778
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0925925925925926
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0746527777777778
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.082
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.527023148148148
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor5.47623978201635
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor1.69094972108841
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.92862978204542
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.575879396380133
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.536510766163712
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor7.11111111111111
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.72222222222222
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor1.70414201183432
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.698093594280456
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.571892204391953
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.581715670654397
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.541353318478619
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.634779010560075
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.10083004585081
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.89875290946335
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.31854124935047
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.51019591957209
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.201716399352
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.88335055271167
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.8492648806579
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.2223728006732
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.29621479372163
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.836235675370792
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.00255816814016
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.23805878564252
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.26992344021943
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.917016557210945
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.85735582372318e-07
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.69930437312032e-07
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.12715359597688e-07
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.46277213724712e-07
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.91581670165472e-07
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.67068909373569e-07
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.73982128642843e-07
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor47.8628108933526
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor0.176028055555556
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.50873747068572
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.50873747068572
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor-0.4706
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.17018181818182
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.726137733652205
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.188678844961612
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.716570204630414
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.070092162970001
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0328398278559248
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0861300361678863
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.0783903271232958
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.26601392374001
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.255485823414016
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.188683396148103
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.0618071763364695
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.287321577910235
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.165465451257465
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.323976250767764
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0475071375658775
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.234854410830532
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0420542297001138
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.324790210430839
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.1867120521995
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.220220371772226
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.272929754016386
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.193918791772366
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.434964744125156
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.00366350370764515
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.127919099730971
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0396395842059911
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.642760348034131
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.34780042786745
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.172292119943386
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0187017551155316
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.00678072285885196
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.499329942457415
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.653955098456339
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.472032971654471
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.0537327816583249
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor10.1166666666667
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.456512420680695
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 descriptor2.79375
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.79375
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor10.1166666666667
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 descriptor3.11666666666667
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 descriptor3.11666666666667
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptor3.02314814814815
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor10.1166666666667
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor10.1166666666667
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.815555555555556
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor8.2507037037037
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor7.61704067001029
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor7.96567458847737
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.815555555555556
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.456512420680695
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor9.76717592592593
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor1.85416666666667
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.7281
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor0.5
PaDEL2DMDEN.22Molecular distance edge between all secondary nitroqens MDE descriptor1.88988157484231
PaDEL2DMDEN.23Molecular distance edge between all secondary and tertiary nitrogens MDE descriptor1.31037069710445
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor0.814325284978472
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor3.81481481481481
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor8.09515710397387
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor21.4250680598511
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor40.7049418439248
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor40.8881827588338
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor40.8881827588338
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor40.8881827588339
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor40.8881827588338
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.569444444444444
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.389774162898879
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor9.76717592592593
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptor3.02314814814815
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.678981481481481
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-0.79375
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.84717592592593
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.779861111111111
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor1.44054067001029
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor7.61704067001029
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor7.96567458847737
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.779861111111111
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.389774162898879
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor9.76717592592593
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor1.84717592592593
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.678981481481481
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.61
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.862
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.741
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.997
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor4.14
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.985
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor0.91
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.9938
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor25.8628
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor130.063
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor3.74603324840261
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor531.945709830462
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.25680278111862
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor4.89403636276146
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor423.253129148077
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor3.89403686583627
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor108.692635362912
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.624909417528579
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor12
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor13
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor14
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor11
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor6
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.14010695187166
Pybel2DMRmolar refractivityMolecular property descriptor28.0304
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.13931007084685
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.701643580112133
Pybel2DMWMolecular weightPaDEL Weight descriptor130.06228
PaDEL2DMWMolecular weightPaDEL Weight descriptor130.012689924
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor10.259377188201
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.76120011569356
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.53259949315326
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.36129216570943
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor6.16331480403464
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.98933526597456
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.80016307039296
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.62353322718756
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor9.43771495981821
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor11
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor3
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor9
PaDEL2DnBaseNumber of basic groups. The list of basic groups is defined by this SMARTS [$([NH2]-[CX4])], [$([NH](-[CX4])-[CX4])], [$(N(-[CX4])(-[CX4])-[CX4])], [$([*;+;!$(*~[*;-])])], [$(N=C-N)], and [$(N-C=N)] originally presented in JOELibBasic Group Count descriptor3
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor9
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor11
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 descriptor8
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor6
PaDEL2DnCNumber of carbon atomsAtom Count descriptor2
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor2
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor2
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor2
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor2
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 descriptor2
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor4
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor1
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor9
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor2
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor2
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor4
PaDEL2DnONumber of oxygen atomsAtom Count descriptor3
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor7
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.194192907539911
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.80580719736876
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor2
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
RDKit1DNumAromaticHeterocyclesThe number of aromatic heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor4
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor7
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor48
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.717252930920089
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.691007177442475
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.798729062853637
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.714594802927968
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.721143780436265
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.694235545652413
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.756519340373383
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.282747026117418
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.308992782049363
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.201270885948584
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.285405155430287
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.278856176412527
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.305764414121755
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.243480613431949
RDKit3DPBFPlane of Best FitGeometrical descriptor0.00037760260908
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor10.1143182687656
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor11.63808267919
RDKit2DPEOE_VSA3MOE Charge VSA Descriptor 3MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA4MOE Charge VSA Descriptor 4MOE-type descriptor4.98397852094721
RDKit2DPEOE_VSA5MOE Charge VSA Descriptor 5MOE-type descriptor5.09868180830104
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor4.92331104881767
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor5.09868180830104
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.4
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.56494935746154
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.99573227355399
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.2188758248682
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor3.46573590279973
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor3.43398720448515
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor3.09104245335832
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor100.99475020259
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor419.079654559376
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor520.074350201657
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor294.69078295976
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-286.180981332473
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-47.1273360160444
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor237.254484370811
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor230.403273834458
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor44.999939391822
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.375552778696912
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.97297297297297
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.01533860904448
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor2.18095681547317
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor3.08812409698245
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.210704301797346
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.523420028480113
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.82979925839792
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor1.98280895734573
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.412705363033231
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor1.72362250290143
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor1.94507281133765
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor1.72883106662535
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor0.907855603328836
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor2.29225502639394
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor1.4482006845082
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor1.06033520437505
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor1.94388340257387
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor2.36381693042844
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor1.14220127871189
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.939419379096849
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor2.2414672834078
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor1.7805973897883
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.944088783357037
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor3.04161903643762
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor3.32119008223808
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor3.0220803015636
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor0.757209266105812
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor10.4733352290706
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor2.07882952687655
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor1.14815402815418
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor1.02504299228039
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor1.32126906112896
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.099407301907542
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.409034354501125
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor0.711387837842107
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor1.06323667265969
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.282683796995114
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor4.90767254446978
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor5.14754195782475
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor4.92350912983287
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor1.47366528935717
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor16.8924994370232
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor3.45941636878101
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor2.10467254333795
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor1.93567542231159
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor2.06284272559486
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.960510110199647
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.450637558926816
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor4.98105149882471
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor1.49533655687571
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.596706135402393
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor1.1261835898997
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor1.24548335497954
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.386592411494295
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.217684563893542
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor2.67186429853697
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor0.870025047766895
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.269657288181679
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor0.545207695843222
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor0.450474334565239
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.546030183305221
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.071024439015569
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor5.42864921123912
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor0.307990813523651
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.157282715362434
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor1.03326674044286
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor0.858100521041766
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor1.02293145411899
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.134889411364618
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor10.1852273132199
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor0.586705037349735
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.296323029051035
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor2.38514665868504e-08
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor1.97019400971521e-08
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor2.39004683209254e-08
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor3.10666813058079e-09
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor2.37617076789021e-07
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor1.34703558270421e-08
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor6.88251342829577e-09
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor1.07613538412677e-37
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor8.88916192943046e-38
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor1.07834625446171e-37
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.40167292853182e-38
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.07208562322289e-36
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor6.07758289808894e-38
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor3.10526659018948e-38
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor9.36471661389824e-89
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor7.73550276591993e-89
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor9.38395599071106e-89
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.21976007430744e-89
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor9.3294748926629e-88
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor5.28881796636219e-89
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor2.7022568030627e-89
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.57180357670867e-161
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor1.29835118524227e-161
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.57503277440197e-161
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor2.04728378505069e-162
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.56588849504941e-160
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor8.87691890617577e-162
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor4.5355530587393e-162
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor5.08835977252496e-256
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor4.20311929524344e-256
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor5.09881357214956e-256
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor6.62761976697386e-257
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor5.06921102899734e-255
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor2.87370239739078e-256
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor1.46828306489591e-256
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.72262893685347
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.266964251024323
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor14.2781312145394
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.111111111111111
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.222222222222222
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.307580896517276
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor15.8540542282084
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.27737106314653
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor12.872
Pybel1DsbondsNumber of single bondsConstitutional descriptor4
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.788675134594813
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.166666666666667
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.117851130197758
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.185892511941735
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.204124145231932
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor19.8838425925926
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptor3.02314814814815
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-1.24842592592593
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor23.5851851851852
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor1.59541666666667
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor19.0930152070473
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor7.61704067001029
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor7.96567458847737
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor1.59541666666667
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor89.0467281437126
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.55970466856467
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.947442758851293
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor1
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor1
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor1
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor1
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor5.68974339820347
RDKit2DSlogP_VSA10MOE logP VSA Descriptor 10MOE-type descriptor5.94833928098649
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor20.104653186367
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor10.1143182687656
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor4.79453718407182
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.30653637310514
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.4204008994655
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.31779745122483
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-5.31961006574474
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.56349206349206
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.47428194714779
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.32142857142857
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor4.92331104881767
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor5.94833928098649
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor15.1813421375493
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor20.5985988510409
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor6.87400359281437
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor6.85337115112852
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor4.19837730275766
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor3.92232083634982
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor2.67818415719088
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor1.85662069784919
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor1.12507577518407
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor0.464615616705784
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor26.4754757937341
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor24.1826210305078
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor26.388067015444
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor69.5837730394249
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor19.4087610359612
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor51.5616256335355
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor26.3684140603587
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor39.9548212133425
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor64.1599190983954
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor27.4916707505937
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor25.2227702859464
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor27.4130205886189
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor65.7333186904657
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor19.6588088190687
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor49.6371841190873
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor27.3961918381364
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor1.38960484108566
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor1.48102940583509
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor1.53988164343607
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor29.7678199057442
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor45.6411911047479
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor21.205382700965
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor19.3980856696038
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor21.1456021105156
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor48.5307733395847
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor15.6156501388872
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor37.3885306954802
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor21.1333512928019
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor12.5411764705882
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor1.56511304560689e-07
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor4.43942457926028
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor7.12887989982172
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.0546300833993
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.80253003177183
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor3.04589117651321
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor7.30370207671841
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.18431209100763
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.51524267989859
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.04402131534849
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor19.9774106066713
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor32.0799595491977
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor13.8910060834196
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.7692074651361
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor13.8529322333344
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor32.1320814868401
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.1392378697753
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor24.5436718431939
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13.8449213158936
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.78664901692459
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.84642154858653
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.76979118312469
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.43490838999725
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.16306298199324
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.50019203513967
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.25083075671656
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.2652831432657
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.23992986754034
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.75587626482486
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.91758351418698
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.86338022023955
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.49227482379799
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.53106938070906
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.48362095917202
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.00385182116694
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor4.2
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.11897212048844
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.26349459659581
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.38900208125743
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor2.06183814932426
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.76367743115128
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.60035606148362
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.79984304336939
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.54545919262694
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.68486188112556
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.33202897344101
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.00258485476486
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.46816183374414
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.01856527052931
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.3306627822287
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20938607319521
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.26555364665213
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.480239520958084
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.06585265021649
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.714799104416853
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.482885487041755
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.658548991525985
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.0292969114527799
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.00379693536955241
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.72118374024424
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.0309885183611077
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.331603375166848
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.424980417634284
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.111599273237372
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.244569104713541
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.527399508578997
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.202742227990578
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.34868052691211
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.2978028589438
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.38820564825886
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.75994085345209
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.06526395474656
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.66494576990471
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.15486040726936
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.1107052145369
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.24772350939889
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.53995988343372
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.8220606606142
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.47256089380388
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.447908317602349
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.394644548638656
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.605874195454436
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.0264617838191
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.0237243249130473
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.926435002889482
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.331603375166848
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.424980417634284
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.111599273237372
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.244569104713541
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.527399508578997
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.202742227990578
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.482885487041755
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.658548991525985
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.0292969114527799
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.00379693536955241
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.72118374024424
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.0309885183611077
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.3306627822287
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20938607319521
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.26555364665213
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.480239520958084
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.06585265021649
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.714799104416853
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.54545919262694
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.68486188112556
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.33202897344101
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.00258485476486
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor2.46816183374414
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.01856527052931
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.26349459659581
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.38900208125743
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.06183814932426
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.76367743115128
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor3.60035606148362
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.79984304336939
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.63923381732526
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.94443897916644
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.20469261939097
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor2.39789527279837
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.62401750618734
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor4.59511985013459
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor7.11232744471091
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor6.55535689181067
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor12.5324107793154
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor9.76717592592593
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor3.70134259259259
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor34.3333333333333
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor7.71807938123346
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor-1.24842592592593
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor11.9986877557576
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor226.186387388669
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor203.609713778834
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor1.77514973207193
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.591540106227469
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor8.43791343202593
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.26718526248289
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor331.262105238994
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor21.3347636383237
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor397.854536439028
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor340.294099542649
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.84071760393969
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.962612452292754
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor21.4589312473365
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.23064267574184
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor524.552102800049
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor30.6015983168961
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor590.638125250882
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor380.599684927756
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor2.95467676085162
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.13289386387556
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor29.981780583504
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.12998505490956
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor562.792990637823
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor40.2216223056543
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor744.949215442684
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor519.416729085699
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor3.47134743395837
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.40784956385745
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor40.7617061895801
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.05439206220879
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor728.692429508225
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor58.9914835743072
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor951.501447135109
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor723.347274575467
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor3.03525135392817
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.5984632337869
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor148.109964617236
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.13428223569193
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor779.964055907386
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.3232030322596
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor384.399042995325
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.19496787311542
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor21.2988603028468
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor36.0537478050103
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor38.0537478050103
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor38.0537478050103
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor38.0537478050103
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor38.0537478050103
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor4.15477713743663
PaDEL2DtopoDiameterTopological diameterTopological descriptor5
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor96.63
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor3
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.666666666666667
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.51275423398947
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor74
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor4.99043258677874
RDKit2DTPSATopological polar surface areaMolecular property descriptor104.68
Pybel2DTPSATopological polar surface areaMolecular property descriptor107.36
PaDEL2DTPSATopological polar surface areaMolecular property descriptor147.546224335245
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor4.43977537657619
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.9939241414114
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor4.15327416
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.76628161185098
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor80.9285302901652
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 descriptor93.2403140836835
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4.16992500144231
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.130087977812192
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.0279508497187474
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0311751219907433
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.0161374306091976
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor8.11357484679711
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0484187277824304
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.136570230435009
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00349673454783622
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.74640485557121e-05
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00366137413065787
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.191144964447325
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00971412596542282
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0888211920561642
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00375662508369012
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00537985864249227
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0151744700483343
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.000388526060870691
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.2737831728569e-06
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.000406819347850874
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0212383293830361
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00107934732949142
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0098690213395738
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00041740278707668
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-2.72508174220239
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-1.79182465919095
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-5.09033315908973
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-8.95998420540685
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-5.04892508084637
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.48925084638343
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-4.1707567509592
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.17901700735759
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-5.02581087789763
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor7.95237562905585
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor6.92986119442061
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor6.02937253874824
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor3.97081695761423
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor2.04356626591998
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.26876248745936
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.686945175754747
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.373564084495863
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor0.127398692386777
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.0227255090678817
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.159669094105978
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.159979853711999
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor0.0704347812282355
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor48.7858044973376
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor33.099800880966
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor144.802419933698
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor75.4981264980439
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor139.194632182078
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor298.239550306395
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor56.9486906056013
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor73.1042879841568
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor138.922823704521
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor5.42064494414862
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor3.67775565344066
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor16.0891577704109
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.38868072200487
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor15.4660702424531
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor33.1377278118217
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.32763228951126
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.12269866490631
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor15.4358693005023
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor3.49869544118458
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor3.14957454001572
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.47783317285514
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.89169705721648
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4.44228586672178
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.12810732130435
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.63793562786601
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.86269832177041
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.44052669840992
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor8.40369010392232
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor20.9442592592593
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor14.6375
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor-0.678981481481481
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.569444444444444
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor7.81490991888642
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.37910579314412
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor156.759367321385
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-152.232618619827
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-25.0691633556324
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor87
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor8
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor126.206400114007
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor122.561931093709
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor23.9375047896422
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor17.3009727160022
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.92233030177803
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor19.1690587252309
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor7.29644235126893
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor11.872616373962
PaDEL2DXLogPXLogPXLogP descriptor0.755
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 descriptor33.3892911908349
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor21.0219409152124
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor20.7565897118238
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor20.7565897118238
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor20.7565897118238
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor20.7565897118238
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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.