N-Methylacrylamide

N-Methylacrylamide



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.74958953846154
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor169.099410549403
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor79.7179216923076
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.24008417953408
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor6.30982905982906
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor182.412212938452
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.803417
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor154.218759144892
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor75.3274974166666
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.50048984666667
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.88888888888889
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor213.930828413527
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.77626155555556
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor167.769208495739
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor55.1162362777778
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.12758190996644
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.81481481481481
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor154.104712238719
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.772128
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor167.137364963736
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor45.6070035555556
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.00066214756917
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor4.35185185185185
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor135.823230197908
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.12576257142857
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor171.323456498007
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor22.4777640714286
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.924429927489214
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor4.14285714285714
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor115.163159354388
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.918048
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor169.020099868575
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor6.561576
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.7790786074245
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.8
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor72.9101804007244
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.017929114323451
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.091171928994083
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.33225194131218
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor36.8597486982249
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.20132322271987
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.56213017751479
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor46.3241562464301
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.013625918598146
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.007384159763314
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.524061630884515
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-2.50063865335304
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.049469487747338
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.348989151873767
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-7.79335549786808
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.003674553737798
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.015119575279422
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.064029962271331
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2.21161052827088
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.012442799728028
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.231198407480459
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.89648915541539
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.002933594031366
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.014227928994083
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.258670585526741
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.017058484549639
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.024283190560716
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.105011322960041
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-1.80641076647353
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.006756841806215
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.062654808114962
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.143446935432531
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-31.0854200114117
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.019517208769117
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-1.78893115431577
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-21.108046342971
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.000988140568912
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.017255147928994
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.337910729745101
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.205567840236663
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.052578656908562
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.127186061801446
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-8.59796486390239
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.00212324997138
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.030759763313609
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.417247228679665
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor30.6762603786982
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.124188037056592
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.875904010519395
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor37.0929577345399
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.27296531620462
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.62998417905311
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor0.0683
PaDEL2DALogp2Square of AlogPALOGP descriptor0.00466489
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor1.80344033083817
PaDEL2DAMRMolar refractivityALOGP descriptor23.2103
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor6.54252029569231
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.81436440979154
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor13.609551
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor4.33536608004426
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.831927305260453
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.561612082498089
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.384333659290053
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.348461712529338
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.288675134594813
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.545436761620931
Pybel1DatomsNumber of atomsConstitutional descriptor13
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor100.744664
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2198.29233714224
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1036.332982
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor16.121094333943
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor82.0277777777778
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2371.35876819987
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor93.641004
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1850.6251097387
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor903.929969
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor18.00587816
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor46.6666666666667
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2567.16994096233
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor139.972708
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3019.8457529233
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor992.092253
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor20.296474379396
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor68.6666666666667
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2773.88482029695
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor139.898304
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor3008.47256934725
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor820.926064
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor18.011918656245
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor78.3333333333334
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2444.81814356235
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor113.760676
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor2398.5283909721
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor314.688697
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor12.942018984849
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor58
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1612.28423096144
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor69.18048
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1690.20099868575
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor65.61576
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor7.790786074245
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor18
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor729.101804007244
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor40.310784
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1109.50591214549
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor6.096384
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor2.667677429094
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor6
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor186.502466585582
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.233078486204857
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.18523507692308
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor17.3192752370583
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor479.176733076923
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.61720189535831
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor33.3076923076923
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor602.214031203592
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.163511023177756
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.088609917159763
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-6.28873957061418
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-30.0076638402364
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.593633852968054
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-4.18786982248521
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-93.5202659744169
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.066141967280358
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.272152355029586
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.15253932088396
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor39.8089895088759
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.223970395104503
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor4.16157133464826
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-16.136804797477
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.05280469256458
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.25610272189349
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-4.65607053948135
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.307052721893506
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.437097430092888
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.89020381328074
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-32.5153937965235
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.094595785287008
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.877167313609465
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor2.00825709605543
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-435.195880159763
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.273240922767639
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-25.0450361604208
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-295.512648801594
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.009881405689116
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.172551479289939
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-3.37910729745101
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor2.05567840236663
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.525786569085621
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.27186061801446
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-85.9796486390238
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.012739499828281
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.184558579881655
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor2.50348337207799
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor184.057562272189
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.745128222339551
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor5.25542406311637
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor222.557746407239
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor4.39061828870848
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.4133927160368
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.615450890140006
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.330209514058121
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.163674983068612
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.107948761465668
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.102062072615966
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.23439086691587
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.222941818517175
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.275651905706624
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor6.38976171621276
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.11587141097131
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.994916152787
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.79
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor67.9483369020742
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.413253422553907
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.779785080387937
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.835444305120477
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.835444305120477
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.760681322704867
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.536392375458039
Pybel1DbondsNumber of bondsConstitutional descriptor12
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor9.270449
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.99156383156272
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 descriptor3.69270534084004
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.69270534084004
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.80806041249045
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.65104757029061
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.65104757029061
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 descriptor0.818374915343062
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.818374915343062
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 descriptor0.431795045862671
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.431795045862671
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 descriptor0.102062072615966
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.102062072615966
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.12703726572332
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor0.731521154178995
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.519606730935652
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.519606730935652
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.804255940023427
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.65820356728676
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor0.07848
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor27.2367
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.14414646744364
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 descriptor6.34157407407407
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 descriptor6.34157407407407
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.25194555800683
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.484024027472447
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.77703776828818
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor112.187852637249
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor356.418330131426
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor56.2576924127911
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.16143866691933
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.18657280966715
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.646913136081269
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.538244066159805
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.600424042299507
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.208773774026739
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.478623552995951
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.554300905917084
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.59177497522119
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.381765789872446
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.47169516707996
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.482888861456121
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.271628271061623
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.232981428188476
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.47042881681788
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.441813650710559
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.230235480876901
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.13420723420387
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.168632654251198
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.003621982384084
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.065432787103754
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.136708944184371
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.152984183735404
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.034911865331922
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor29
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.982514427580517
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor10.7424567829279
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor10.7424567829279
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.20805578397717
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.87494435053474
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor8.19750577782733
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor12.0661137898644
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.77145595132489
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.7120151891915
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.19543734763248
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.79453718407182
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.90717972935151
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.07602010683388
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor7.04767198267719
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor11.8957242876048
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor2.73333
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.45556
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor6.25
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor3
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor3.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.04167
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.54167
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.04444
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-0.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.04167
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.15436
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.03658
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.11778
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.08492
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.20497
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.57436
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.89445
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.42
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.53778
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.80952
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor2.18341
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.10595
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.10595
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor3.54716
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.65311
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.15494
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor5.73058
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor2.80805
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.3639
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.01766
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.01766
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.59119
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.27552
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.19249
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.50932
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.4878
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.18293
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor85.052763844
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.398325343969335
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.257332620817858
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.053592584146003
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor2
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.5
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.5
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.601674656030665
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.388703652579972
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.04837891081869
RDKit1Dfr_amideNumber of amidesConstitutional descriptor1
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_C_O_noCOONumber of carbonyl O, excluding COOHConstitutional descriptor1
RDKit1Dfr_Ndealkylation1Number of XCCNR groupsConstitutional descriptor1
RDKit1Dfr_NH1Number of Secondary aminesConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.25
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor5.02
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.73874362952497
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.730054330020608
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.75155851686632
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.959189133722434
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.45755626027057
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.671766743648961
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.2747123687853
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.911735447039345
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.693610926647722
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.01127667644761
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.87453764913789
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.989438203375267
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.620755281840732
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.947730190620639
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.03191753582804
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.29651354676627
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.0684326148448
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.96041288157896
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.03093866443101
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.18813617312463
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.94752150227227
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.44143359690911
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.34405868128799
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.719777570522349
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.84864251179401
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.900448469894576
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.48977235235896
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.24099530821679
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.193757599686587
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.060028598026902
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.946964456702789
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.757962567731132
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.15362626777161
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.252193995381062
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.12149867874689
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.005279400082319
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.49302252729805
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.44449692262891
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.885042336557658
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor1.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.666666666666667
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.125
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor9.95138888888889
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-0.143518518518518
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor441.409721471162
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor21.0097530083331
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor7.61401914637859
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor669.919693244891
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor25.8828069042925
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor8.74999050119193
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor515.731212382215
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor22.7097162549913
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor8.01938638090545
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.79
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor9
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor2
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor6
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor78.05
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.664930555555556
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.456527777777778
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.25
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.57340245241777
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.9689185639621
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.18083298720544
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.18083298720544
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor2.89618377811766
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor2.04223615085434
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.019608760339698
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor19.8002690597803
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.3
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.133333333333333
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.03125
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.464583333333333
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor5.21
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.4475296912114
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.52152647975078
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.722684375197614
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.729439642138663
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor6
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor3.2
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor3
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.698875882712198
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.783123912755203
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.726000344140953
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.737673777807799
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.76883994884518
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.29013614740842
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.53114259427113
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.67041386832342
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.04532289540144
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor4.35364695382527
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor4.4983295053934
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.61308459393039
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.858292248882063
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.868539342126039
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.651856904458206
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.603591943190939
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.857191573754215
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.830914681678943
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.599680107967423
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.11474855407543
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.128620274180259
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.018876430399471
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.08015636238977
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.115807963138872
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.122510854584466
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.058559585951252
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor36.8558586224869
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor2.05994694444444
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.70835012206395
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.66002413587443
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor0.3093
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.983692307692308
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.759988382712478
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.080991592969288
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.393365259703319
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.067841988664276
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.245721715950136
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.136210546574288
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.16823523900597
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.20494898250448
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.165835860294266
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.048061451656258
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.060000694697557
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.06180508914931
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.090236791834174
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.019352519895804
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.16362180409149
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.156056026795333
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.194160411785153
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.000462794380105
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.12061793087082
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.040985943603342
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.038995006338896
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.37686422677205
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.687215997360637
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.107672528734501
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.843343243219363
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.096944647047868
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.698220242677517
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.455659596489632
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.055113741319566
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.189259436751785
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.253638759506916
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.005577027719849
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.261165384689487
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.049640749294329
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.185604349017473
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.11842469923922
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.337381951363621
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.313189431924344
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.832242797688296
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.616858976221499
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.34186553759302
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.800726030220969
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.95138888888889
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.355645164564701
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptor3.21939814814815
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.81018518518518
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor1.81018518518518
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor9.95138888888889
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.95138888888889
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.95138888888889
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.22222222222222
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.95138888888889
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor9.95138888888889
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.552430555555556
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor5.49745129243827
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.518125
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.573263888888889
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.573263888888889
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.552430555555556
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.242622791911191
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.55953703703704
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.35763888888889
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3.21939814814815
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.7447
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.25
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor1.15470053837925
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor1
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor1
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor3.02777777777778
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.75598576692768
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor15.3021051936081
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor23.4729566283049
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor23.6865292886914
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor23.6865292886914
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor20.2707387796381
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor8.31604453567764
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.143518518518518
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.242622791911191
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptor3.21939814814815
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor9.95138888888889
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.22222222222222
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.143518518518518
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-0.143518518518518
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.35763888888889
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.552430555555556
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor5.49745129243827
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.518125
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.573263888888889
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.518125
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.552430555555556
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.355645164564701
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.55953703703704
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.35763888888889
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.143518518518518
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.371
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.696
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.69
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.444
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor3.454
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.078
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.68
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.0816
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor24.2637
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor85.106
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor3.31039454048489
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor275.932845155544
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.21522245640942
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor5.29821973692816
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor227.063648881895
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor4.35987642343495
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor52.0802946756463
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.610297144173192
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor5
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor4
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor1
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.967722473604827
Pybel2DMRmolar refractivityMolecular property descriptor23.8697
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.00778755112331
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.566858460285898
PaDEL2DMWMolecular weightPaDEL Weight descriptor85.052763844
Pybel2DMWMolecular weightPaDEL Weight descriptor85.10448
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor8.25452888193974
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.04452243772342
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor3.66356164612965
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor4.31748811353631
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor4.96284463025991
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor5.62401750618734
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor6.27476202124194
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor6.93828448401696
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor7.59034694560257
PaDEL2DnAtomNumber of atomsAtom Count descriptor13
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor3
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor6
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor5
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor5
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor12
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor2
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor10
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor10
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor3
PaDEL2DnCNumber of carbon atomsAtom Count descriptor4
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptor1
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor7
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor1
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 descriptor1
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor1
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor1
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor6
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor2
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor2
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.186186464588938
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.813813952741761
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor3
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor1
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor2
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor34
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.815122916798409
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.819626428092442
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.799250588474799
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.855415941836802
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.817333562760635
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.825115851871866
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.84589329923012
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.163074936863446
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.15710778988606
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.195099726177157
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.127634353034394
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.160925185339006
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.152412328751004
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.140396763990357
RDKit3DPBFPlane of Best FitGeometrical descriptor0.000716873655864
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor5.31678860400633
RDKit2DPEOE_VSA12MOE Charge VSA Descriptor 12MOE-type descriptor5.90717972935151
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor6.5789356835985
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor6.07602010683388
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor7.04767198267719
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.07944154167984
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.19722457733622
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor2.30258509299405
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor1.09861228866811
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor41.5025702106322
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor181.406155311162
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor222.908632495178
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor219.756165083243
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-141.970453946576
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-29.5670384702744
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor331.944017720492
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor214.44787618485
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor26.6906539425167
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.443134256199949
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.52380952380952
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.68996237390684
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor3.66212714396542
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor4.83270530108769
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.332926992055585
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.35216806358825
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.90811280605149
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor3.71821056824514
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.945961310014733
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor2.21849663253387
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor2.34654820392129
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor2.22084354485785
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor1.7126318627489
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor1.80771461324365
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor2.05513513298899
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor1.81204745167504
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor3.48419976126089
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor4.76005933889536
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.298899344586733
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.1097429137488
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor1.6437164041913
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor3.43278509249008
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.79157299596438
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor6.75797187840225
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor8.20850376086342
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor2.74910535956298
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor3.10490614491402
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor5.60013499007425
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor6.40427440249525
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor2.91905730046399
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor2.60324022688092
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor3.63940020472414
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.477115753895636
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.765257173330563
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor1.60211870385037
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor2.71635629730437
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.582133691648
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor1.09055054523572
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor1.33682478522215
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.336895892568685
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor0.46771252732062
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor0.766789661691311
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor1.07213631053865
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.393589685730521
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor3.17594719798633
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor4.11232996847454
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.285166423352923
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor1.00865373377597
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor1.95025018041742
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor3.06360309602216
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.739491643782686
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor5.40983921047136
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor8.48989574805453
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.159348722211425
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor1.12482265080201
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor1.63383754260809
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor5.82448502824648
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.633976526331718
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor2.08040451882251
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor2.77783198709979
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.533077311513793
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.971274032359007
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor1.35399712598384
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor2.21995326191614
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.774852922519513
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor0.84375461480539
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor1.28492561662899
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.028464513189922
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.216640859053926
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor0.319554656652437
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor0.930058639054087
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.124562433946452
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor1.63464038864392
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor2.64742624348335
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.019320868332092
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.311765599019197
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor0.407582232612203
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor1.82967781567026
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.150818955413411
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor0.892786028368324
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor1.4613589523883
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor0.007057342372464
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.159745112004354
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.213449063024036
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.00202476808506
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.073542948760645
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor6.12864864057573E-12
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.00316932303658E-11
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor4.84460669888925E-14
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.09659160472458E-12
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.46524953165456E-12
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor6.87853252360057E-12
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor5.04845370138242E-13
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor8.17054058780303E-45
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor1.33739689628207E-44
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor6.45869228057077E-47
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.46194483320951E-45
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.95342912797793E-45
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor9.17026451745193E-45
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor6.73045532414705E-46
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor2.10093571820266E-99
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor3.43892167062584E-99
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.6607588150761E-101
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor3.75917858203503E-100
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor5.02295898764984E-100
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor2.35800019142451E-99
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor1.73063873048699E-100
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor1.04195902895523E-175
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor1.70553313627502E-175
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor8.23653302332315E-178
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor1.8643645453167E-176
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor2.49113641312691E-176
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor1.16945014949569E-175
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor8.58310245033679E-177
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor9.96699923421525E-274
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor1.63145066080254E-273
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor7.87876644423968E-276
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor1.78338298139245E-274
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor2.38293004158308E-274
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor1.11865326952095E-273
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor8.21028209098357E-275
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.763734627888248
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.426578117107289
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor24.4305539880118
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.4
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.6
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.345027444165501
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor16.0372575008381
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.236265372111752
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor12.788
Pybel1DsbondsNumber of single bondsConstitutional descriptor10
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.288675134594813
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptor3.21939814814815
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor9.95138888888889
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.22222222222222
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.143518518518518
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor12.3090277777778
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.552430555555556
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor5.49745129243827
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.518125
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.573263888888889
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1.09138888888889
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.552430555555556
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor100.82781497006
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.425193374912796
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.802315073370126
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.859582436003937
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.859582436003937
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.78265935908086
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.551890128311629
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor5.31678860400633
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor12.9548517120287
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.79453718407182
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor12.6549557904324
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.388757793331026
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.398383771335948
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.391765757580889
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.60047608252098
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.634920634920638
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.718319106301458
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.392857142857149
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor4.79453718407182
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor5.90717972935151
RDKit2DSMR_VSA3MOE MR VSA Descriptor 3MOE-type descriptor5.31678860400633
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor7.04767198267719
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor12.6549557904324
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor7.93386287425149
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor4.99156383156272
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor2.80806041249045
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor1.92166829645027
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor1.39384685011735
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor0.288675134594813
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor16.0256518230002
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor15.3491036841589
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor16.0015241911641
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor25.7326776713438
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor18.9408219453114
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor22.1422393152772
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor15.9962918469088
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor21.4848094582095
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor21.4848094582095
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor16.2848236852209
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor15.6146928650495
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor16.2627013628847
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor24.6656936163298
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor19.3308878009427
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor21.6633599110762
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor16.2581966088135
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor0.577350269189626
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor0.288675134594813
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor15.9784727066045
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor15.9784727066045
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.7272324407314
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.1579813592784
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor12.7101856370118
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor18.943026041754
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor15.5692948431026
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor16.7938045665245
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.7070816331864
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor12.5803921568627
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor6.32861829665593E-07
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor3.58080157636824
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor3.58080157636824
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.71413728087015
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.60244881084159
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.71045022714745
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.11094893605497
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.22181463349045
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.61055998517937
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.70969943480225
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor10.7424047291047
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor10.7424047291047
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.20720480816562
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.87374372774743
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor8.19664497437251
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor12.0661007944114
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.77126400629147
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.7119601044879
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.19457449488295
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.60300054465389
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.64099852202784
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.53502469231572
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.41733641190784
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.15760603858517
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.43247647275529
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.10056735111918
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.2007429406687
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.89091286191397
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.87341271118447
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.18523548206394
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.8589604316842
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.62610082448644
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.67463487717444
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.44194769582119
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.30930079374884
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.9263216733534
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.32760939892194
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.79131011710698
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.96624594445318
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.38724920820269
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.29830459517126
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.75684626998577
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.25873422023518
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.59312610651
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.75428283461701
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.07541837154065
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.12151427172437
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.37480388231502
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.09980510129175
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.461538461538462
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.461538461538461
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802621
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.461538461538461
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.5215143002986
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.48465470379362
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.69360877577439
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.73916803017117
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.56112625282456
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.72786965412121
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.0940417982218
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.992419857172472
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.45006068416234
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.34985549359081
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.26130279319047
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.39400516061889
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.515691074862892
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.462550892904818
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.83383342319027
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.872567599777819
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.556666757721329
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.86964099020591
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.240332546141062
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.439355403954174
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.416488969589782
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.252798210997142
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.106317390884082
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.314954732979741
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.446292567560926
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.594068553436774
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.102658720812355
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.069448311475282
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.31536907908636
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.114696808924737
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802621
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.461538461538461
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.461538461538461
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.461538461538462
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor7.28000825288419
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.39789527279837
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.43398720448515
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor4.67282883446191
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor5.96870755998537
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.55953703703704
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor13.1012381646031
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor2.35763888888889
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor18.1666666666667
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor7.36915998371667
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor4.29810185185185
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.44325225711821
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor184.179193482224
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor101.04530016663
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor1.89453939862504
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.456858995901084
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.83791401525789
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.20230169413219
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor276.112138298465
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor16.6678142268925
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor353.381439710232
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor130.01235445351
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.51988521571322
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.636611806206087
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor8.63556960410209
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.12393388838144
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor352.09216855237
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.0965044741237
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor490.766478408744
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor145.334379695717
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor3.09350091717836
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.794092597335654
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor13.2003475669376
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor2.95438722250965
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor426.317782763915
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor30.1564766788519
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor633.153091994704
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor95.7778673277991
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor3.74777797137188
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.940996834420553
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor15.0952826422248
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.74285490095004
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor469.657855497583
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.2902619840289
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor828.252024909419
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor34.977821825312
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor4.00457881820711
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.877840494561657
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor9.24638859528836
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.94341805958576
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor379.592298258159
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor39.651336621055
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1091.35541510509
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor5.99665276059165
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor2.62403667806106
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor0.604348980659275
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor5.90184551425073
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.90184551425073
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor183.451457635802
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.26317695036591
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor421.352533819489
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.52830221057743
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor20.454231881431
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor38.5959413315073
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor41.3508288336707
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor41.3508288336707
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor37.6503891155296
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor26.5490699611064
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor3.34114720318109
PaDEL2DtopoDiameterTopological diameterTopological descriptor4
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor29.1
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.72907120098215
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor21
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor3.49650756146648
RDKit2DTPSATopological polar surface areaMolecular property descriptor29.1
PaDEL2DTPSATopological polar surface areaMolecular property descriptor130.347648984246
Pybel2DTPSATopological polar surface areaMolecular property descriptor29.1
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor5.32664649071835
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor7.59739632021279
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor5.45175504165681
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.27132428784906
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor61.6703566666378
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 descriptor92.2544667113946
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3.58496250072116
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.058925565098879
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor9.95866831397666
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1.11022302462516E-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.11022302462516E-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.065035014653181
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.022597333044043
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.063972175265751
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.244911880349882
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.049690496723656
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.217365671138331
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.063804805092531
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1.85037170770859E-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.85037170770859E-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.010839169108863
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.003766222174007
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.010662029210959
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.04081864672498
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.008281749453943
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.036227611856388
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.010634134182089
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-22.0420803418063
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-22.0420803418063
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-1.63969768029254
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-2.2739540319408
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-1.64958423097877
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-0.844114083105726
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.80116494618005
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.915704533926591
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-1.65115606592248
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor10.6644683413493
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor5.17744625962926
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.73915534920314
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor3.69270534084004
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor1.65104757029061
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor0.818374915343062
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.431795045862671
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.102062072615966
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.100592231765546
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.041666666666667
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor3000004.22948505
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor3000004.22948505
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor119.236962189133
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor56.6089667680007
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor129.272063207159
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor16.8405572988259
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2339.47270843791
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor18.4947714263302
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor131.043300183289
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor500000.704914176
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor500000.704914176
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor19.8728270315222
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor9.43482779466679
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor21.5453438678598
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.80675954980432
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor389.912118072985
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.08246190438837
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor21.8405500305482
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor8.94847455387585
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor8.94847455387585
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.86866767522639
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.42170043767463
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor2.91715152037011
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.69427406121266
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.65460850681092
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor1.75049283992062
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.92531668260193
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor10.094197406714
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor9.95138888888889
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor2.35763888888889
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.143518518518518
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor1.22222222222222
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor3.21939814814815
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor1.55953703703704
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor10.3002855854099
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.81159776359003
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor121.239516448673
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-78.3251253950554
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-16.3121405290154
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor31
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor4
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor183.133575257001
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor118.310932493054
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor14.7252386592377
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor10.6758507962
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.77930846603333
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor5.01766325222434
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.38208812331399
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor2.63557512891035
PaDEL2DXLogPXLogPXLogP descriptor0.002
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor20
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor20.1930741324425
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor14.315090664554
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor13.9660832517791
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor13.9660832517791
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor12.2581879972525
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor6.28055460640916
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DISCLAIMER

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