Glycidol

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.14870581818182
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor169.162868365499
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor86.4386135454546
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.12007140264491
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.50252525252525
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor171.80315688748
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.20381927272727
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor151.310519335059
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor85.6075128181818
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.42711904872727
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.29545454545455
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor219.174456564017
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.13085152941177
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor164.770325555268
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor40.9416942941176
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.98973270057047
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.93137254901961
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor135.551050734341
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.981128
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor173.091630938497
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor35.196549375
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.738890433568375
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor3.52083333333333
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor95.3341699596721
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.680384
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor181.473737546955
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor7.285376
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.548990310249445
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.44444444444444
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor57.3551367112856
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0341259323950897
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.156262809917355
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.08895001636752
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor41.0857355206612
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.188888862160909
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.25160697887971
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor43.4739885207481
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.012536129267637
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0260993719008264
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.2293280736219
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.163112495867752
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0321031378181818
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.392561983471075
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-1.86660423286473
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00704908870862017
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0503262537676227
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.23595065797275
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-16.7988347292173
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0460895566434118
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.570234429860098
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-15.0284419811842
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.00786729430302021
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0287782809917355
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.152073121210657
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.32698774070248
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.028762351390125
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.310893021120294
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-5.19847444718507
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00895994550192656
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0319771129476584
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.241502523066569
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-2.82372052066118
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0422374745383333
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.51507499234772
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor5.9879513747586
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0124010512432861
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0552677355371899
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.402096068563842
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor32.792281661157
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.088914294225
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.644857667584941
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor33.0966260798315
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.49174656070498
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.70939247161892
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.6416
PaDEL2DALogp2Square of AlogPALOGP descriptor0.41165056
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor1.05789088099515
PaDEL2DAMRMolar refractivityALOGP descriptor17.006
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor6.730616312
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.65197079090192
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor10.884758
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor2.50539324546898
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.739734122549854
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.486370330515627
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.308603993906321
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.246399639913372
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.204124145231932
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.632864189825511
Pybel1DatomsNumber of atomsConstitutional descriptor11
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor89.635764
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1860.79155202049
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor950.824749
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor12.320785429094
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor60.5277777777778
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1889.83472576228
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor90.242012
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1664.41571268565
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor941.682641
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor15.698309536
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor36.25
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2410.91902220418
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor138.224476
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor2801.09553443955
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor696.008803
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor16.825455909698
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor49.8333333333333
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2304.3678624838
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor127.698048
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor2769.46609501594
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor563.14479
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor11.822246937094
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor56.3333333333333
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1525.34671935475
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor69.123456
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1633.2636379226
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor65.568384
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor4.940912792245
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor22
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor516.19623040157
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor13.436928
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor369.835304048498
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor2.032128
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.889225809698
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor62.1674888618605
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.375385256345987
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.71889090909091
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor11.9784501800427
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor451.943090727273
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.07777748377
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor24.7676767676768
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor478.213873728229
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.137897421944007
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.287093090909091
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-2.5226088098409
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-1.79423745454528
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.353134516
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-4.31818181818182
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-20.532646561512
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.119834508046543
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.855546314049586
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-4.01116118553675
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-285.580190396694
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.783522462938
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-9.69398530762167
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-255.483513680132
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.125876708848323
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.460452495867768
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-2.43316993937051
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor21.2318038512396
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.460197622242
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor4.9742883379247
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-83.1755911549612
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0806395095173391
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.287794016528926
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor2.17352270759912
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-25.4134846859506
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.380137270845
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-4.63567493112948
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor53.8915623728274
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0248021024865723
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.11053547107438
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.804192137127683
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor65.584563322314
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.17782858845
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.28971533516988
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor66.193252159663
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor2.53815433522293
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.42056984265918
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.569405143505308
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.331420348386979
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.189652664516089
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.109834326129772
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.052704627669473
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor1.9989394851789
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.18958925625938
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.393042080897784
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor5.46762967826483
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor3.65949629348016
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9959161477412
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor31.8743029809272
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.414915381775905
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.642357421818911
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.789771035405173
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.894885517702586
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.803976426793495
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.622158244975314
Pybel1DbondsNumber of bondsConstitutional descriptor11
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor8.475242
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2DC2SP3Singly 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 descriptor3.69867061274927
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 descriptor2.84702571752654
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.84702571752654
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.43185165257814
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.65710174193489
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.65710174193489
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.13791598709654
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.13791598709654
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 descriptor0.606003971185756
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.606003971185756
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 descriptor0.173450637082923
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.173450637082923
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.02406022786276
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.23724004313062
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.727272727272727
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.363636363636363
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.678130147148845
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.30711771417381
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-0.6225
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor16.8258
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.54113317752766
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 descriptor6.37731481481481
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 descriptor6.37731481481481
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.61020386717761
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.702666696083255
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.981277983865052
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor262.511621214888
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor340.89247600252
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor68.3350797925201
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.51540395382663
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.50403684924082
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.863893383453646
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.561758442733376
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.573988720444277
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.520374501162347
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.424926201925853
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.577449962647589
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.549183368796279
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.429921592849134
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.497049632830983
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.592327442645439
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.156315252406189
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.317232780157571
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.498837674242378
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.54970567092671
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.219852753918308
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.482325101963295
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.443887704087893
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.025976942514719
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.239119001781628
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.439116316936658
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.405147809517829
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.214119036686203
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor25
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.989756552593141
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor7.01064541778804
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor9.86313366230518
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.29078910925874
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.50804005957403
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor6.28857292875822
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.2029177380043
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.25553584935396
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.18060975358686
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.28646140399609
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.7108483522612
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.60688196451292
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.73686295380005
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.10652739484071
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor2.16666
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor3.25
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 descriptor0.65
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.65
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.06667
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-3.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.65
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.18788
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.18788
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.11778
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.28383
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.62121
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.00667
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43333
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.62121
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.88889
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor2.42041
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor-0.01785
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.06815
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor1.27151
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor0.78398
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.64787
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor3.69192
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor2.43185
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.48408
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor-0.00357
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.01363
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.2543
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.1568
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.32957
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.43046
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.15385
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.23077
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor74.036779432
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.272727272727273
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.206211591699681
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.157342703538581
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.078729190849658
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor2
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.6
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.6
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.793788408300319
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.605673100964442
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.074224451586506
RDKit1Dfr_Al_OHNumber of aliphatic hydroxyl groupsConstitutional descriptor1
RDKit1Dfr_Al_OH_noTertNumber of aliphatic hydroxyl groups excluding tert-OHConstitutional descriptor1
RDKit1Dfr_epoxideNumber of epoxide ringsConstitutional descriptor1
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor5.02
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.22085474309111
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.983672346862141
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.67011676661272
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.882826919029961
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.59932130588385
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.01141924959217
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.24747374185481
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.12503096521871
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.27547361406404
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.21267482987352
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.30347017597287
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.2234824619522
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.13670712983399
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.26821519506506
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.71234999167087
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.786585694792625
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.858173984156612
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.895732545326798
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.87840075940708
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.821523246329527
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.9216767327316
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.16022859825507
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.10124240319398
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.253606634767156
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.977576685989211
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.283761292397446
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.26733278955954
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.552366977753946
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.302707083125093
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor4.7535673604147
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor2.56412068943722
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.85387816571849
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor1
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.5
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.222222222222222
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor8.08101851851852
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.189814814814814
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor412.060444195796
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor20.2992720114736
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor7.44138273161698
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor535.61123925665
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor23.14327632935
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor8.12113183229068
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor479.784439883272
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor21.9039822836687
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor7.82856303833378
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.08
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor8
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 descriptor5
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor68.031
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.388888888888889
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor1
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.43537139077453
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.22219157550668
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.73215889136457
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.09579525500093
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor2.78130147148845
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor2.15231390446349
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.043128082952424
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor29.6933284343696
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.2
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.166666666666667
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.111111111111111
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.477777777777778
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor3.12325203252033
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor0.953692476260044
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.596977989292088
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.537665247740139
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.521845320096772
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor3.2
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor1
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.64
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.703299972709321
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.572270987830481
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.545118634208536
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.527459461502486
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.609745344759796
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.25149192549999
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.28872871020425
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.01864394983453
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.95004643113358
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.28793371029939
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.23660990561529
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.93140066976967
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.63737003380667
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.704344223975764
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.342718623142721
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.516180674086441
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.642335308312203
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.67877518361151
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.420616474955449
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.365788705351371
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.366626423234717
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.155022362970266
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.261693056658688
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.353473566313275
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.349867686310388
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.258582681923923
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor30.3710830847964
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor0.540914351851852
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.6498645309197
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.6498645309197
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor-0.6225
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.00727272727273
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.367349062364104
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.167022287098446
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.210595592244798
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.00397005174181989
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.16995781249841
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.174347471451876
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.0429361164314125
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.206561058230147
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.322061620383246
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.216677216057929
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.40887267846938
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.24400356969777
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.253256645235582
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.345688134273943
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.230537123848731
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.184165899787389
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.139651149203282
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.0322980159387718
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.152271293611918
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.138076060358891
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.119576662369133
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.262555331769215
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.204636746034265
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.221775581465314
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.0687275153986519
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.223610190961669
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.228758836324089
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.137736416153784
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.363390840130437
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.353684511154126
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.369251170871129
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.798142743353504
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.470722800740133
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.286398858075041
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.761297207962321
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.08101851851852
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.393582782689887
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 descriptor1.30555555555556
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 descriptor1.30555555555556
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 descriptor2.08101851851852
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 descriptor2.08101851851852
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.08101851851852
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8.08101851851852
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor3.57731963734568
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.561111111111111
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.776388888888889
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.10394606346396
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.08101851851852
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.760416666666667
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor4.60763888888889
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.189814814814814
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.5401
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor0.5
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor2
PaDEL2DMDEO.12Molecular distance edge between all primary and secondary oxygens MDE descriptor0.333333333333333
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.76666666666667
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.7630733805117
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor13.7677779048296
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor20.0386081296799
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor22.5511432230124
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor22.9176250528306
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor19.1436996506808
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor15.0528195410988
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.189814814814814
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.10394606346396
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.189814814814814
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4.60763888888889
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor3.57731963734568
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.5125
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.776388888888889
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.393582782689887
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.08101851851852
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.194444444444444
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor4.60763888888889
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.189814814814814
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.259
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.72
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.725
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.44
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor2.536
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.678
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.57
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.6225
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor16.8258
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor74.079
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor2.86917653551521
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor170.897416357336
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.0640340939929
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor5.14143273657338
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor160.612725966351
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor4.83201879112692
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor33.2392593880814
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.577831137724551
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor6
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor4
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor2
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.988591800356506
Pybel2DMRmolar refractivityMolecular property descriptor16.6678
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.02953055684301
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.550461965471939
Pybel2DMWMolecular weightPaDEL Weight descriptor74.07854
PaDEL2DMWMolecular weightPaDEL Weight descriptor74.036779432
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor9.42891349477563
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.13549421592915
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor3.89182029811063
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor4.67282883446191
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.45958551414416
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.25190388316589
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.04490511712937
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor7.83952558170468
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor8.6339089911122
PaDEL2Dn3HeteroRingNumber of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn3RingNumber of 3-membered ringsRing Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor11
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor2
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor5
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor11
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor11
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor11
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor5
PaDEL2DnCNumber of carbon atomsAtom Count descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor6
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 descriptor2
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
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor1
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor3
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor5
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor2
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor2
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.142765425082341
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.930127722488517
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor2
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
RDKit1DNumAliphaticHeterocyclesThe number of aliphatic (containing at least one non-aromatic bond) heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor2
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor2
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor1
RDKit1DNumSaturatedHeterocyclesThe number of saturated heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor30
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.69177683182676
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.681230213397848
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.802199981806214
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.714847325220321
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.696745756139024
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.68497297433499
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.739830229839864
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.195833623782674
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.209645015534293
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.136194831818795
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.189221327405326
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.19561073735227
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.207878296190971
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.161118709448223
RDKit3DPBFPlane of Best FitGeometrical descriptor0.248206715863934
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor9.84339034864076
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor6.1039663877483
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor13.2137639290258
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor1.79175946922805
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor1.94591014905531
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor1.6094379124341
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor1.09861228866811
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor21.5666373002149
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor140.508300397069
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor151.06344752433
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor92.1291271557749
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-70.2959800749249
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-35.1738307961986
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor354.640748370663
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor270.596495927595
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor33.1612489963214
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.420215837171166
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.51704941950809
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor3.39204118704463
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor4.2039726387928
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.30169016952036
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.12001595933852
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor4.32080206996048
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor3.287001975499
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.818858762580691
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor4.21552408894591
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor4.01008918459516
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor4.21741110382593
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor2.77266930777968
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor6.94056133236109
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor3.65470276838397
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor3.1704903412614
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor3.19182280428299
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor3.83715234702827
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.28031552485444
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.730118546840933
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor5.58729916996946
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor2.79130620617319
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.607585571143822
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor5.73821368884389
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor6.77475370777898
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor2.07821212875169
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor1.74780360142495
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor8.57056095644268
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor5.07612922078222
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor1.81005315175385
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor1.61851396039646
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor2.42688086357352
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.062373118087913
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor0.430534381473198
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor1.02547082292111
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor1.76982393315188
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor0.25441394793505
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor1.14709683200003
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor1.36069496242411
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.319634863870138
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor0.414409843773014
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor2.04655124849098
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor1.09737115522975
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.328910449656781
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor1.71327488820906
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor2.43331573140399
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.10131656571952
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.511219432143578
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor1.36440079866095
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor1.82358422555636
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.327660937345112
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor1.46176123709753
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor2.0778953490787
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.065405160734957
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.24410893419169
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor1.94945058587448
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor1.42400924286858
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.168089571151288
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor0.002053268283724
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor0.003360884294728
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor1.62329773907918e-05
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor0.000367388072041
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor0.001104571189022
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor0.002304491483842
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.000169139226062
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor5.65775812812046e-25
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor9.26091496535448e-25
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor4.4723746678547e-27
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor1.01233574132192e-25
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor3.04350320122413e-25
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor6.35002519760733e-25
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor4.66055922578755e-26
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor3.0069394381861e-68
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor4.92191603324446e-68
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor2.37694144332969e-70
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor5.38027995600732e-69
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor1.61753641614855e-68
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor3.37485992998895e-68
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor2.47695624709811e-69
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor3.08234246840265e-133
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor5.04533966415135e-133
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor2.43654643077915e-135
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor5.51519767564754e-134
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.65809830632643e-133
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor3.45948905887859e-133
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor2.53906923958913e-134
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor6.09414809208134e-220
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor9.97522092479366e-220
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor4.81733452223929e-222
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.09041846378338e-220
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor3.27825241145867e-220
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor6.83981058687057e-220
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor5.02003399061729e-221
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.662324669647255
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.515052961978901
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor24.3050807950135
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.2
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.4
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.275024475986456
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor16.1532980659465
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.337675330352745
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor11.08
Pybel1DsbondsNumber of single bondsConstitutional descriptor11
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.204124145231932
PaDEL2DSCH.3Simple chain, order 3ChiChain descriptor0.288675134594813
PaDEL2DSCH.4Simple chain, order 4ChiChain descriptor0.204124145231932
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor12.6886574074074
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor3.57731963734568
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.63472222222222
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.776388888888889
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor85.3938071856287
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.414915381775905
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.642357421818911
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.789771035405173
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.894885517702586
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.803976426793495
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.622158244975314
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor24.4242577116148
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.73686295380005
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.496989600437876
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.346268371756603
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor0.498531158197388
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-2.16458852867831
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.33730158730159
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.797988956116047
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.5
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor9.84339034864076
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor6.1039663877483
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor13.2137639290258
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor6.35614251497006
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor3.69867061274927
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor2.43185165257814
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor1.85162396343793
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor0.985598559653489
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor0.408248290463863
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.074889464396
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.662391007821
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor12.0688887244962
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor22.5702928629395
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.7379796652484
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor17.1581118312396
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.0631712039442
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor14.0172151802024
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor19.7260722373167
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.3730832246587
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.870152030875
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor12.3680074194146
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor21.2715397457325
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.93638925265523
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor16.6793184575699
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.3631712039442
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor0.204124145231932
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor11.2712142130815
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor15.5005898568211
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.0891984397513
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.4386348638878
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor10.0856675528296
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor17.0847775424908
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.54140483714989
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor13.3192345153667
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.0823040442873
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor10.8745098039216
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.122009571412194
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor2.80344303604048
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor3.94521444746334
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.47461664493174
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.574030406175
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.47360148388292
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.25430794914651
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.98727785053105
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.33586369151398
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.47263424078883
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor7.0086075901012
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor9.86303611865834
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.28593953241691
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.50432968978882
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor6.28370994134679
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.2028521671306
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.23565494378794
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.18006143756175
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.28158560197208
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.71859689603482
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.73329994335797
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.62601187969911
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.49678120367596
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.75547318029068
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.51928958934227
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.89193990053756
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.93787670401307
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.70248015873549
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.52758090100983
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.913554782698
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.54586911568909
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.92569863132955
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.05407519510306
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.51606471125477
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.42495850435588
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.28301329818341
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.41186142080433
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.64080514393875
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.82579708688289
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.10784760130645
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.15766030122927
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.70201472625694
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.11284424301857
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.10599379728375
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20834146649155
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.682656515027846
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.432377185041133
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.3031164945154
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.468726663222784
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
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 descriptor0.0839230705186915
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 descriptor0.692307692307692
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 descriptor0.0839230705186912
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 descriptor0.692307692307692
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 descriptor0.302932073627555
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.463062991554663
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.377932480462762
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.248213058439326
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.433631756836996
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.308660196823217
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.28638266370218
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.2382517986692
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.54456533452311
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.52073274020704
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.27909654771203
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.52894447304686
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.72422771477619
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.649966394862193
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.11930961668046
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.06141194871716
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.696673141208423
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.08409106748617
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.13835679260574
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.0848837556330404
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.593503205400541
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.651412323996445
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.068880703707129
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.62364147831533
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.302932073627555
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.463062991554663
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.377932480462762
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.248213058439326
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.433631756836996
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.308660196823217
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.0839230705186912
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.692307692307692
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
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 descriptor0.0839230705186915
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 descriptor0.692307692307692
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 descriptor1.10599379728375
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20834146649155
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.682656515027846
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.432377185041133
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.3031164945154
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.468726663222784
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.64080514393875
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.82579708688289
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.10784760130645
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.15766030122927
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.70201472625694
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.11284424301857
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.01002752848173
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.39789527279837
PaDEL2DSRW3Self-returning walk count of order 3WalkCount descriptor1.94591014905531
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.55534806148941
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor3.71357206670431
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor4.96284463025991
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor5.41610040220442
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.46614472423762
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor7.07072410726028
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor11.3248361252731
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor8.08101851851852
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.954861111111111
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor4.60763888888889
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.189814814814814
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor13.8333333333333
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor6.05508162019133
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.3068375955175
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor186.146974619364
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor121.384071722959
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor1.87788137748147
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.476466029664216
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.24847998429906
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.24346980621102
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor296.979816163614
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor17.653450342821
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor353.618960705367
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor97.5816405418914
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.22319193880567
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.584793472662589
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor6.46311023529591
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.16079823516831
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor310.227856062525
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.5259241075247
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor502.214484322255
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor119.526470180286
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor2.20635423995617
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.630568561736842
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor11.1148804439067
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor2.9121885150031
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor296.360605060188
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor27.6478245423601
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor642.020679463382
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor28.5254294288939
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor1.99088383013844
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.559502315119427
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor9.50571153814992
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.54580315052696
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor214.611494604161
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor30.9722783036923
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor852.474759373626
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor4.68407912617569
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor2.04967603106845
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.472066427430152
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor4.61002370537258
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.61002370537258
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor143.296798678331
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.25465066465803
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor295.906710216393
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.35969935741473
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor15.7890852985199
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor24.4441073305735
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor30.0537478050103
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor34.0537478050103
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor30.594316186373
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor23.6754529490984
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor2.51638493594751
PaDEL2DtopoDiameterTopological diameterTopological descriptor3
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor32.76
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.72792016187871
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor22
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor3.13549421592915
RDKit2DTPSATopological polar surface areaMolecular property descriptor32.76
Pybel2DTPSATopological polar surface areaMolecular property descriptor32.76
PaDEL2DTPSATopological polar surface areaMolecular property descriptor150.863165310045
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor3.28374258492487
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.57357352485234
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor3.26525277553719
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.61059982664905
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor66.3588859305336
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 descriptor65.6684072787223
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3.32192809488736
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.117851130197758
PaDEL2DVCH.3Valence chain, order 3ChiChain descriptor0.166666666666667
PaDEL2DVCH.4Valence chain, order 4ChiChain descriptor0.117851130197758
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor6.27131626585681
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.117817079796901
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0874712037518506
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.103477986052709
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.108629620570164
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.103421670123979
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.121148239813594
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0418229766306242
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.126889545312054
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.103367942807874
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0235634159593802
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0174942407503701
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0206955972105419
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0217259241140328
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0206843340247958
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0242296479627188
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00836459532612483
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0253779090624109
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0206735885615749
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-1.06931101424386
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-1.21822281988135
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-1.13419819202122
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-1.10990557970338
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-1.13447038159931
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.05537018040455
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.58715470515588
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.03221914645172
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-1.13473019792447
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.66011299849721
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor3.68152445388742
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.64330497660002
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor2.84702571752654
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor1.65710174193489
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.13791598709653
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.439337304519089
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.105409255338946
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.052704627669473
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor15.8369438950368
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor21.866543923628
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor15.3738950540144
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor15.4596888787212
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor15.3732810032142
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor21.6630992409802
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor16.5213419861916
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor17.463058784717
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor15.3727009720298
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor3.16738877900735
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor4.37330878472561
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.07477901080288
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.09193777574425
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor3.07465620064285
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.33261984819605
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.30426839723832
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.49261175694339
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.07454019440597
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor1.38117271592618
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor1.54247889700873
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.36633547235225
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.3691179593413
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor1.36631550138649
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.53780515862743
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.40232649941225
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor1.43004386159796
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.36629663611867
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor6.30860786684245
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor4.60763888888889
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor8.08101851851852
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor0.189814814814814
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor0.954861111111111
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor6.33456059280402
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.24123679472563
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor41.1605186717449
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-31.4061262680831
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-15.7146080066056
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor17
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor2
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor158.442803006164
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor120.894362803462
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor14.8154470863877
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor9.14899513489675
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.82979902697935
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor5.05515110403373
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor5.05515110403373
PaDEL2DXLogPXLogPXLogP descriptor-0.862
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor22
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor19.2185484008042
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor15.1846249245183
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor13.4445858335581
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor13.1104537472765
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor11.2234910462016
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor9.0220345616142
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DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.