Camphene

Camphene




ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.03463784615385
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor162.562538203384
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor56.1114705384615
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.34626178759938
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.83253205128205
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor182.019574168776
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.28991807407408
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor142.396247422089
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor65.9488421851852
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.79609662814815
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.06995884773663
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor240.535991895219
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.18467333333333
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor150.23446611848
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor54.105539
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.54812002052759
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.72376543209877
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor202.172105582051
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.12694089473685
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor153.639320879196
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor32.9616819605263
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.29449756142352
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.8218201754386
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor154.345948563275
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.99313911627908
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor163.295437881176
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor12.8482551976744
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.938638785761278
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.65116279069767
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor96.3267872768997
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.803136
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor178.173235958205
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor3.36870545454546
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.586507445335576
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.18181818181818
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor48.8282930241764
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.001695569644967
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00561325443787
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.29394383158556
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor28.6546766863905
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.238206931325207
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.213438938198554
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor53.2845948968574
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.000387365065475
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.000332637300022
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.076678152982843
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.69805491474906
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.014115966300754
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.065419390873451
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor3.1576056235175
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.000260741062941
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.000940739864125
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.216855401404614
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor4.8023115557747
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.039921717194318
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.026277942143327
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor8.93010340401038
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.000151660398383
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.001676590470258
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.386480591802532
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-8.55869948396139
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.071148649224766
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.01426574016402
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-15.9152671599824
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.000640877848066
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.001922213292968
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.443100533025521
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-9.81256079551395
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.08157202473869
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.073587268550372
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-18.2468758106099
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.000416563285112
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.001573412228797
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.362696377035351
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor8.03199270754887
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.066770124689641
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.024687518677903
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor14.9358334180585
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.000842808898617
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.003508284023669
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.808714894740982
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor17.9091729289941
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.148879332078254
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.074221318211703
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor33.3028718105359
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor11.2770976879797
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor12.242954706577
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor1.3875
PaDEL2DALogp2Square of AlogPALOGP descriptor1.92515625
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor4.69533829896568
PaDEL2DAMRMolar refractivityALOGP descriptor41.9264
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor5.23558463507692
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor8.0487453356031
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor28.268688
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor11.3667519131951
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.735337115112852
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.420093366688003
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.271116552759466
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.17624269418712
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.104185411753045
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.066175545915085
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.04978281019546
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.037543648762109
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.067384618985676
Pybel1DatomsNumber of atomsConstitutional descriptor26
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor182.900584
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor4226.62599328798
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1458.898234
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor35.002806477584
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor47.6458333333333
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor4732.50892838818
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor196.827788
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3844.6986803964
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1780.618739
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor48.49460896
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor55.8888888888889
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor6494.47178117092
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor387.97236
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor8112.66117039789
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2921.699106
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor83.5984811084899
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor93.0833333333334
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor10917.2937014307
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor541.647508000001
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor11676.5883868189
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor2505.087829
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor98.3818146681878
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor138.458333333333
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor11730.2920908089
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor601.409964000001
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor14043.4076577812
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1104.949947
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor80.7229355754699
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor142
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor8284.10370581337
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor449.006976
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor11759.4335732415
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor222.33456
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor38.709491392148
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor78
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor3222.66733959564
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor107.495424
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor2958.68243238798
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor16.257024
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor7.113806477584
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor16
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor497.339910894884
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.044084810769129
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.145944615384615
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor33.6425396212246
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor745.021593846153
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor6.19338021445538
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.54941239316239
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1385.39946731829
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.01045885676782
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.008981207100594
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2.07031013053676
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor45.8474826982247
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.381131090120346
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-1.76632355358317
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor85.2553518349725
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.014080017398792
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.050799952662725
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor11.7101916758492
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor259.324824011834
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.15577272849314
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.41900887573965
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor482.22558381656
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.011526190277082
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.127420875739642
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-29.3725249769924
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-650.461160781066
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-5.40729734108219
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.08419625246548
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-1209.56030415866
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.055115494933707
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.165310343195267
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-38.1066458401948
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-843.8802284142
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-7.01519412752736
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-6.32850509533202
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1569.23131971245
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.027493176817384
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.103845207100587
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor23.9379608843332
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor530.111518698225
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor4.4068282295163
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.62937623274162
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor985.765005591861
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.013484942377869
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.056132544378697
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor12.9394383158557
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor286.546766863905
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor2.38206931325206
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.18754109138724
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor532.845948968574
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor11.5051543986526
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.87256900031494
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.698312766312544
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.392172438330759
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.24743475688975
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.150946784903119
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.091392138867086
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.055791640963018
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.039892781304658
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.027305420245413
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.33676775271307
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTSBCUT descriptor0.127534619923535
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTSBCUT descriptor-0.293712586783524
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTSBCUT descriptor10.3135060061559
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTSBCUT descriptor6.71467495158541
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTSBCUT descriptor12.2100787871556
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTSBCUT descriptor11.79
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor176.477331756708
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.199951245603363
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.481262383256632
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.697584015107861
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.773667554397061
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.773667554397061
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.773667554397061
Pybel1DbondsNumber of bondsConstitutional descriptor27
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor17.491312
PaDEL2DC1SP2Doubly bound carbon bound to one other carbonPaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbonPaDEL Carbon Types descriptor2
PaDEL2DC2SP3Singly bound carbon bound to two other carbonsPaDEL Carbon Types descriptor3
PaDEL2DC3SP2Doubly bound carbon bound to three other carbonsPaDEL Carbon Types descriptor1
PaDEL2DC3SP3Singly bound carbon bound to three other carbonsPaDEL Carbon Types descriptor2
PaDEL2DC4SP3Singly bound carbon bound to four other carbonsPaDEL Carbon Types descriptor1
RDKit2DCalcNumBridgeheadAtomsNumber of bridgehead atomsTopological descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.35337115112852
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 descriptor6.98312766312544
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.98312766312544
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.62102703356804
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.31389682163835
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.31389682163835
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.4538256240155
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.4538256240155
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor3.77366962257798
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.77366962257798
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 descriptor2.74176416601258
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.74176416601258
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.73920311341822
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.38684063119115
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.34690576956361
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.981145192474114
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.981145192474114
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.981145192474113
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor2.92489
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor43.482
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.38675671894925
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 descriptor3.82037037037037
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 descriptor3.82037037037037
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.50856267004158
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.576230706866079
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.984717456631207
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor265.756780070045
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor164.871037196512
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor12.0827600068947
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.39580587945612
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.41545406194384
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.840270510946359
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.548470056963666
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.590296644113665
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.257613384830948
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.407391741764126
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.550191174623245
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.558359488947735
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.355347602044725
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.369020415380335
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.397360172007163
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.174635293043806
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.274395985140772
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.376410546641899
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.375706422463653
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.239720764056917
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.469266246605253
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.520905853920757
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.143982028991326
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.302929729726309
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.469204158190974
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.481388150532452
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.245202144844718
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor73
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.77620746140133
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor20.0937222943393
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor47.0299130133442
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor19.1137061414428
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor19.1137061414428
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor19.1137061414428
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor19.1137061414428
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor26.0712993452327
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor19.1137061414428
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor19.1137061414428
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.41499046939678
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor11.8358120923228
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor24.8355693988473
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor20.4264100829797
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor5
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor6.5
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor1
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor5.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.65
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.1
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.55
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-4.5
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.45
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.01099
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.01099
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.45385
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.7
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.44286
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.44286
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.7
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor10.79011
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.29299
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.46499
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor1.61448
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor0.45935
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor4.16166
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor12.40458
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor4.62101
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.07901
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.0293
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.0465
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.16145
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.04593
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.41617
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.71429
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.3
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.1
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.3
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor136.125200512
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.269230769230769
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.114783259257165
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.054862262943521
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.00832100044965
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.4
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.1
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.4
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.885216740742835
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.423101712801457
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.026707128863229
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor1
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor2
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.8
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor31
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.42724998162071
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.2037037037037
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.2037037037037
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.20370370370371
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.2037037037037
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.58740345004002
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.2037037037037
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.732210308349832
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.978009259259259
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.97800925925926
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.978009259259261
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.97800925925926
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.499105135842875
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.978009259259259
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.13408568450593
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.36307565789474
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.36307565789474
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.36307565789474
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.36307565789474
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.967352563436796
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.36307565789474
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.43911235296657
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.25181686046512
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.25181686046512
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.25181686046512
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.25181686046511
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.74575307445285
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.25181686046512
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.547417888523274
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.430871212121212
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.430871212121212
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.430871212121213
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.430871212121212
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.477801064988821
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.430871212121212
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.052571176577394
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.0633797745152
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.89164059106182
PaDEL3DgeomShapePetitjean geometric shape indexPaDEL Petitjean Shape Index descriptor0.558052351607533
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor3.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor2.44444444444445
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor1.22916666666667
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.333333333333333
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor4.18962962962963
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.475115740740741
PaDEL3DGRAV.1Gravitational index of heavy atomsGravitational Index descriptor690.056176176977
PaDEL3DGRAV.2Square root of gravitational index of heavy atomsGravitational Index descriptor26.2689203466183
PaDEL3DGRAV.3Cube root of gravitational index of heavy atomsGravitational Index descriptor8.83679572455745
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor1315.99759702721
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor36.2766811743744
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor10.9585148063956
PaDEL3DGRAVH.1Gravitational index - hydrogens includedGravitational Index descriptor850.596608580339
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational indexGravitational Index descriptor29.1649894322
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational indexGravitational Index descriptor9.47489812160524
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.26
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor16
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor10
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor120.11
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.306319444444444
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.029513888888889
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.8
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor0.961236604722876
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.31359908694994
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.35353394857748
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.71929452566698
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.71929452566698
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.71929452566698
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.004155061753209
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor293.976831649942
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.318181818181818
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.135802469135803
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.094551282051282
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.111111111111111
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.659646680480014
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor6.45020116586734
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor1.66374254705002
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.574462075757645
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.189463272961557
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.187147795567949
PaDEL2DKier1First kappa shape indexKappaShape Indices descriptor6.69421487603306
PaDEL2DKier2Second kappa shape indexKappaShape Indices descriptor1.77777777777778
PaDEL2DKier3Third kappa (κ) shape indexKappaShape Indices descriptor0.7168
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.221351575588305
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.200071115831819
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.187660084905722
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.188889993961479
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.205712856805811
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.7259600619315
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.82905380212408
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.85869519854702
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.34533881372617
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.72891246627743
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.75068154215941
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.18843055304251
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.76391214594228
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.83029568073057
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.20356702623743
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.51856708169164
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.78057731425647
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.77983230453232
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.41722274856178
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.44074114493529
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.5162953064569
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.802764056674369
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.16130960202373
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.44311498636535
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.45886377441773
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.04587854722958
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor63.3224647181563
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor6.13891289351852
PaDEL3DLOBMAXThe maximum L/B ratioLength Over Breadth descriptor1.13088147998742
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.10022495910287
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor2.9987
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.926153846153846
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.228457183475043
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.059259259259275
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.059259259259255
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.059259259259259
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.059259259259262
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.306501669402954
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.05925925925926
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.153777854961384
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.167592592592602
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.16759259259259
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.167592592592593
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.167592592592594
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.123116908119555
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.167592592592593
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.089445101139245
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.298684210526309
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.298684210526318
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.298684210526316
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.298684210526315
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.066837570896969
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.298684210526316
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.377971998949662
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.342441860465118
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.342441860465117
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.342441860465116
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.342441860465117
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.344769652489168
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.342441860465116
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.245677484465764
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.280303030303017
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.280303030303034
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.280303030303031
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.280303030303028
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.115665486748896
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.28030303030303
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.497065337964033
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.624999999999981
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.625000000000005
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.625000000000001
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.624999999999997
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.347740289743466
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.624999999999999
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor4.18962962962963
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.09902931614641
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptor4.18962962962963
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.774884259259259
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 descriptor0.774884259259259
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 descriptor1.18962962962963
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 descriptor1.18962962962963
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.53125
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor4.18962962962963
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.290277777777778
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.290277777777778
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.306319444444444
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.306319444444444
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor-0.011613816461016
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.36027777777778
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.4550462962963
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.962962962962963
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.475115740740741
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4.18962962962963
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.2574
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor1.14471424255333
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor2.72568088924821
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor4.24583589890028
PaDEL2DMDEC.14Molecular distance edge between all primary and quaternary carbonsMDE descriptor2.3811015779523
PaDEL2DMDEC.22Molecular distance edge between all secondary carbonsMDE descriptor1.88988157484231
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor5.85380063611753
PaDEL2DMDEC.24Molecular distance edge between all secondary and quaternary carbonsMDE descriptor1.31037069710445
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor1.88988157484231
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbonsMDE descriptor2.3811015779523
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.70833333333333
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.60428576692768
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor6.79677406507852
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor19.3482281803981
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor22.406552695478
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor22.7751753607876
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor22.7751753607876
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor22.7751753607876
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.475115740740741
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.011613816461016
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptor4.18962962962963
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.53125
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.475115740740741
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.225625
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.290277777777778
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.306319444444444
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.306319444444444
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.09902931614641
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.36027777777778
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.42354166666667
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.888888888888889
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.475115740740741
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.53125
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.163
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.175
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.54
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor4.478
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.286
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.56
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor2.9987
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor43.752
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor136.238
PaDEL3DMOMI.RRadius of gyrationMoment Of Inertia descriptor3.98737368732943
PaDEL3DMOMI.XMoment of inertia along X axisMoment Of Inertia descriptor415.305331664583
PaDEL3DMOMI.XYX/YMoment Of Inertia descriptor1.14854230011905
PaDEL3DMOMI.XZX/ZMoment Of Inertia descriptor1.52664368822275
PaDEL3DMOMI.YMoment of inertia along Y axisMoment Of Inertia descriptor361.593414209937
PaDEL3DMOMI.YZY/ZMoment Of Inertia descriptor1.32920109957161
PaDEL3DMOMI.ZMoment of inertia along Z axisMoment Of Inertia descriptor272.038154592617
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.630324458774758
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor18
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor25
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor30
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor29
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor23
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor8
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.91553544494721
Pybel2DMRmolar refractivityMolecular property descriptor45.222
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.965488262647767
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.551331631934115
Pybel2DMWMolecular weightPaDEL Weight descriptor136.23404
PaDEL2DMWMolecular weightPaDEL Weight descriptor136.125200512
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor11.4746315222325
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.07753744390572
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.97673374242057
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.91079664404053
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor6.82979373751242
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor7.76344638872736
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor8.68592279469073
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor9.61880098906415
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor10.5425216774421
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor26
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor2
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor11
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor27
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor1
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor26
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor26
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor10
PaDEL2DnCNumber of carbon atomsAtom Count descriptor10
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor16
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor7
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor1
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor10
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.630477578399821
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.847999535996907
PaDEL2DnRingNumber of ringsRing Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor2
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor3
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor2
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor3
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor2
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor56
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.459642181974371
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.458098530378633
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.480901050392203
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.466714077221213
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.458440056603815
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.45925999597432
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.47047523787054
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.297424910546021
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.296373211733023
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.311399441709141
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.302189444903364
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.299125741416221
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.297164816968516
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.304678715446627
RDKit3DPBFPlane of Best FitGeometrical descriptor0.649373372930168
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor25.999514613049
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor36.5132674304976
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.25
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.56494935746154
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.04452243772342
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.43398720448515
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor3.55534806148941
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor3.55534806148941
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor3.43398720448515
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor2.56494935746154
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor204.088311164561
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor274.501106937364
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor323.704312661753
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor39.5938521873504
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-18.924435006525
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-2.87028321016887
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor305.350632257395
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the moleculeCPSA descriptor145.946602189987
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor9.21247679672581
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.448982999404346
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.18181818181818
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.82751991368083
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor6.29279992105532
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor8.05097566565474
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.559498295182879
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor2.66185918700213
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor4.29368694821653
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor6.66667702683803
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.80610367474408
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor8.70149197123373
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor8.7058025989521
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor8.6947763290832
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor8.69593420282007
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor6.43169685699136
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor8.70232016927441
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor8.6952805634563
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor1.19088077729337
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor1.59223378411839
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.093832962213638
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.458480721456993
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.627843230255767
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor1.27367727480096
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.304793611663135
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor15.3000603824252
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor18.6135118156615
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor9.67382521810124
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor10.8165249803387
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor11.7085468002134
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor15.9422642506699
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor10.2227686213421
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor10.0416504970429
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor13.1387955677961
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor3.24483231552537
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor5.1501831233514
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor6.41997004567542
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor10.6604617889302
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor4.29258708051093
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor20.3117141376572
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor26.0557042504304
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor4.64367599078981
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor9.84469866632179
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor13.3276442835006
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor21.4962708579111
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor7.65157738583076
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor11.6027839519001
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor16.4914835904068
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor1.3181709222097
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor4.08403843955719
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor6.07193425525585
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor12.5742004639405
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor2.81769731354221
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor8.69865216522708
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor12.1515370021196
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.841615341153258
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor3.11799886751234
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor5.54345913608874
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor9.39190881898857
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor2.10689637313822
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor7.58715964635083
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor11.8056389007826
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.198984628714582
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor1.77640418843264
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor3.24414044352578
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor8.40748717497523
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.976158175909624
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor3.93679772147579
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor6.41916157770464
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.036738723881915
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.721336524561947
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor1.53769730984889
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor4.41412689172607
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.33848702761343
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor1.0920250000258
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor1.7874837411335
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.008632297168177
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.195394697494871
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor0.419970148956349
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor1.22564204929796
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.089955192028507
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor4.68381377878507E-09
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor7.66671182058798E-09
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor3.70248597036887E-11
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor8.3806907021945E-10
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.80129756215626E-09
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor5.25691180900117E-09
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor3.85827584429316E-10
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor7.09679227948363E-39
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.16164014683538E-38
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor5.60991001999782E-41
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.26982036180571E-39
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor2.72927900978145E-39
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor7.96513544347678E-39
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor5.84595876717377E-40
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor2.07396054199796E-90
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor3.39476728873991E-90
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.63943533464686E-92
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor3.71091222921101E-91
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor7.97602177360313E-91
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor2.32772440996994E-90
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.70841801983073E-91
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor1.16900075067182E-163
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor1.91348168324843E-163
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor9.24077916657861E-166
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor2.09167874401594E-164
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor4.49573424947349E-164
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor1.31203633218141E-163
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor9.6296043593936E-165
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor1.27088131750955E-258
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor2.08024513349509E-258
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor1.00461300775787E-260
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor2.27397239606047E-259
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor4.8875457632171E-259
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor1.42638271318888E-258
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor1.04688421015373E-259
PaDEL3DRHSATHSA / total molecular surface areaCPSA descriptor1
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor2
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.206423572574722
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor3.81065313331088
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.181818181818182
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.111862200670248
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor1.94010286612223
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor24.08
Pybel1DsbondsNumber of single bondsConstitutional descriptor26
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.3883545031537
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.166666666666667
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.753454323693948
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.179558378198271
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.185892511941735
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.475428659372194
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor1.09519488604179
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptor4.18962962962963
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor1.53125
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.73291666666667
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.290277777777778
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.306319444444444
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.306319444444444
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor197.71142994012
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.204499294185826
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.492209075253264
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.713451113017086
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.791265232338277
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.791265232338277
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.791265232338278
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor17.2508025617196
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor33.1099392681593
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor12.1520402136678
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-7.105427357601E-15
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-7.105427357601E-15
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor-7.105427357601E-15
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-7.105427357601E-15
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-0.648611111111112
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-7.105427357601E-15
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-7.105427357601E-15
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor17.2508025617196
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor33.1099392681593
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor12.1520402136678
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor16.3884359281437
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor7.35337115112852
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor4.62102703356804
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor4.88009794967039
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor4.406067354678
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor3.12556235259134
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor1.91909083153747
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor1.14500463449558
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor0.300349190096869
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor53.0075242383542
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor40.1874445727163
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor94.0598260266884
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor52.6183575716875
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor38.2274122380891
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor38.2274122380891
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor3.54751872311351
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor4.83220878984196
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor5.70513026000464
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor27.2121849724839
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor61.8834755391942
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor26.2004274459029
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor26.2004274459029
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor26.2004274459029
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor26.2004274459029
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor36.6341635572314
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor26.2004274459029
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor26.2004274459029
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor23.8039215686275
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.57915860301965
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor4.01874445727163
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor9.40598260266884
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.82274122380891
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.82274122380891
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor3.82274122380891
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.82274122380891
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.26183575716875
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.82274122380891
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.82274122380891
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor20.0937222863582
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor47.0299130133442
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor19.1137061190446
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor19.1137061190446
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor19.1137061190446
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor19.1137061190446
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor26.0712993452122
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor19.1137061190446
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor19.1137061190446
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.95995823764654
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.99336174461093
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.87935320346553
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.90478341750324
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor3.88417608410867
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.89394228088066
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.28102114687966
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.35291468650902
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.10624494949977
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.16128921691614
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.25378350754654
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.13778589649407
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.05258595149183
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.12259477994814
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.88468395045646
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.93714189814319
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.13817938822381
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.91468823871771
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.70423698723352
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.83898208514965
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor2.42435840857692
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.51297142807617
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.63465439805179
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.47533869005241
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.69927696272389
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.80653258060536
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor2.33355279310305
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.45753991604169
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.50124130697858
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.40545458784129
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.50000852758979
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.61082474418761
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.21808589397796
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.3085799303342
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.3135842481563
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.27009889274742
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.79539407509027
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.9604363817481
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.34905664972837
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.49647984539825
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.58084009535344
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.43424379992442
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.6943620290812
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.88789298021136
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.13377085714773
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.32548152091055
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.39894602882896
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.245371485812
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.77911719415922
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.74589187278865
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.93780876993189
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.86867324882679
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.89598308986448
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.89501696981732
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.47844573746733
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.4305142370335
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.69552795882277
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.60325749130132
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.65685365720086
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.63881055514623
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.2339556303196
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.16390210248862
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.53617881734865
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.41099519586918
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.36881081732525
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.45983131454456
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.896348176541488
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.806062328722494
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.26631793955619
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.11669158588877
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.878556837076178
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.17560742196973
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.760318560430897
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.631337262187561
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.24962972258436
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.05826267053271
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.849613309211757
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.13454068594835
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.155231552326331
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.000542278327577
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.739978287635515
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.513122347806448
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.428843650967397
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.603876139590838
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.071661401023345
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.066394112839419
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.605400109714117
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.395246547222488
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.284580413697378
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.478842311997225
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.330633857257783
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.530201231605312
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.372703733727495
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.106868356149235
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.013446930771325
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.214113558106187
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor9.66985164850143
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.13549421592915
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.55387689160054
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor3.04452243772342
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.18414889093748
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor5.47646355193151
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor7.90507284949867
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor7.63578686139558
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor4.72055555555556
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor25.1026948288419
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor4.31493055555556
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor1.85185185185185
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor0.475115740740741
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor17.0833333333333
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor14.334622430287
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor5.72087962962963
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.27916934777695
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor177.700793554944
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor97.1239538040157
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.44756336364306
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.503639519647162
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor2.65623812851246
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.26691967403199
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor336.450443014112
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor15.9162584507582
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor326.66397637403
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor131.35346378896
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.60920078353389
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.748427428338667
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor3.947266218258
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.20593669661294
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor478.608919314443
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor21.8926818594443
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor467.208080819069
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor108.980722622388
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.10500800458435
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.865139856570354
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor5.71766959419599
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.0646882589668
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor495.652856721179
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor26.5359075016716
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor615.727007364863
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor50.8493466519286
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor3.629998171701
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.785031781554127
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor6.33167289835392
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.78904513669882
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor375.074631946744
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor30.01031758808
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor784.510808972674
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor15.2354626736327
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor2.60908829066222
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.584940964062803
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor5.2515251744337
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.40922635345453
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor218.176777719008
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.0899433239873
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor938.284744416501
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor5.1555778483808
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor2.25599612164563
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor0.519584565218524
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor5.07406801971215
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.07406801971215
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor157.721033549889
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.93061335280906
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2CPSA descriptor344.944484444746
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.17564478931155
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor24.9921517227948
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor60.1535762606985
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor87.1918826630145
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor96.7016576673414
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor96.7016576673415
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor96.7016576673415
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor3.86502628145882
PaDEL2DtopoDiameterTopological diameterTopological descriptor4
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor3
PaDEL2DtopoShapePetitjean topological shape indexTopological descriptor0.333333333333333
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor5.02521549744154
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor154
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor5.20948615284142
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor5.95260476689925
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor9.97492410247398
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor5.98937762110946
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.65153184883388
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor90.8801849400361
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 descriptor154.166928857067
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4.32192809488736
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor1.2180874764004
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.144337567297406
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.559619373716519
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor0.131094348747582
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.176776695296637
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.402368927062183
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.875867303340471
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor24.1353045781855
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.045269778289616
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.083852739316244
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0173909207551
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0173909207551
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0173909207551
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0173909207551
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.053890588659502
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0173909207551
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0173909207551
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.004526977828962
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.008385273931624
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00173909207551
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00173909207551
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00173909207551
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00173909207551
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00538905886595
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00173909207551
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00173909207551
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-3.09511561505862
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-2.47869312200094
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-4.05180700462833
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-4.05180700462833
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-4.05180700462833
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-4.05180700462833
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-2.92079942374323
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-4.05180700462833
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-4.05180700462833
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor26.269984105332
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor10.3561993550411
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor17.2100280605955
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor6.98312766312544
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor4.31389682163835
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor4.4538256240155
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor3.77366962257798
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor2.74176416601258
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor1.61795758792751
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.917533970007138
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.218443361963304
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor2.82165451945537
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor3.82900947848628
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor4.36047630904598
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor51.4272011760445
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor74.7634714990144
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor55.3939277516644
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor55.3939277516644
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor55.3939277516644
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor55.3939277516644
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor44.8789155615919
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor55.3939277516644
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor55.3939277516644
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor5.14272011760445
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor7.47634714990144
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.53939277516644
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.53939277516644
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor5.53939277516644
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.53939277516644
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.48789155615919
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.53939277516644
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.53939277516644
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor3.94016723824075
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor4.31432941675559
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.01446998037523
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.01446998037523
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4.01446998037523
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.01446998037523
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.80396809785638
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.01446998037523
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.01446998037523
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor24.3315095895558
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor2.00636574074074
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor1.85185185185185
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor4.31493055555556
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor8.91018518518519
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor24.6367670688405
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor14.7678864314999
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor13.657680929947
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-6.52787947673385
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-0.990088362142109
PaDEL2DWPATHWeiner path numberWiener Numbers descriptor98
PaDEL2DWPOLWeiner polarity numberWiener Numbers descriptor13
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor105.329016418904
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor50.3434754488875
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor3.17779305910577
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor19.9425435857454
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.99425435857454
PaDEL2DXLogPXLogPXLogP descriptor4.024
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor58
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor38.7084439152445
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor22.6117651317394
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor18.8826406795862
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor17.6614136330699
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor17.6614136330699
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor17.6614136330698
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FCCP is a repository of fragrance chemicals used in children’s products compiled and curated from published scientific literature. We are not responsible for any errors or omission of any chemicals or published scientific studies that reported fragrance chemicals used in children’s products. The users are advised to exercise their own judgement while using our resource. Importantly our goal is to build this resource on fragrance chemicals used in children’s products to enable future research towards better understanding of the hazardous potential of these chemicals and to frame better policy decisions. Hence, the views expressed in this work are solely based on our scientific understanding of the topic, and they do not necessarily reflect the views or policies of our employers or funders.