Heptachlorepoxide

Heptachlorepoxide



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.99472047826087
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor154.569526154002
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor456.548131782609
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.7835681967063
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.13295254236165
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor353.685879369737
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.189945
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor139.075672965288
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor198.329327692308
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.58451544423077
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.97307296612852
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor365.204471615823
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.34445001923078
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor143.800647366117
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor216.609548
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.53397223907692
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.88764043502984
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor342.128778683762
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.75593966216216
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor153.180353112715
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor300.459409135135
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor2.51011720319251
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.8057854665365
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor312.620354358154
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.04280566666668
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor159.387250433903
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor314.608796066667
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor2.39459434150409
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.83813760605599
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor286.740757441947
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.6847876969697
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor164.732723350218
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor332.045469060606
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.29810928575757
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.09058463002222
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor271.186005636521
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.852059375
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor175.348840742367
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor254.78358125
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.902801555
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.82435032769395
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor198.14648799195
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0197526225741937
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.150820287334594
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.03946012837696
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor170.057183954631
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.320583906949735
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.236972843770357
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor42.8122985558237
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00204096453412861
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00196661342154992
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0449354806971126
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2.03352937647234
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.00219086235250293
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.00156417064921347
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.337248399772479
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00270398325070389
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0118822672677038
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.0499308336593286
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.0741076941981022
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.02169228119664
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0312585116777601
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.470952981114961
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.000595486904757035
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00626675555612326
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.199890963899257
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor25.4672912651101
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0708588172332464
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0143114970595386
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor6.73341049295391
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00188474062933646
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00875250907372406
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0116802163391656
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.372739095368613
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.00831672153015594
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.00183976849462852
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.86393473037308
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.00315724296637646
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0135690857535661
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.00770505879302832
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-75.033347243169
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.215083842053925
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.00318328502118608
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-22.6473554069732
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.0024348122678129
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0695291242911156
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.652662578111253
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-180.403302460066
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.425317513784029
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.00066397839354909
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-42.420758579867
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor16.3157372047405
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor15.7414436992205
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor3.0382
PaDEL2DALogp2Square of AlogPALOGP descriptor9.23065924
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor24.0562642044997
PaDEL2DAMRMolar refractivityALOGP descriptor73.1272
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor16.7746090669565
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor16.5829163911983
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor36.995965
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor14.7407427427933
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.736031036972996
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.390630853660755
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.231045737351303
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.141275978586232
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.0773567692739362
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0451219895598505
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0269479082940135
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0153493285801747
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.074582897930304
Pybel1DatomsNumber of atomsConstitutional descriptor23
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor206.878571
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3555.09910154204
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor10500.607031
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor64.022068524245
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor49.0579084743179
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor8134.77522550394
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor212.93857
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3615.9674970975
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5156.56252
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor67.19740155
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor51.2998971193416
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor9495.3162620114
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor433.911401
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor7477.63366303809
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor11263.696496
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor131.766556432
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor98.1573026215515
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor17790.6964915556
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor647.939535
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor11335.3461303409
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor22233.996276
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor185.748673036245
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor133.628124523701
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor23133.9062225034
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor542.56834
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor9563.23502603418
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor18876.527764
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor143.675660490245
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor110.288256363359
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor17204.4454465168
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor319.597994
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor5436.17987055718
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor10957.500479
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor75.83760643
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor68.9892927907331
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor8949.13818600518
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor78.816475
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1402.79072593894
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor2038.26865
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor15.22241244
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor14.5948026215516
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1585.1719039356
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.454310319206456
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.46886660869565
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor23.90758295267
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3911.31523095652
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor7.37342985984391
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.45037540671822
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor984.682866783946
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0530650778873439
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0511319489602978
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.16832249812493
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor52.8717637882808
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0569624211650762
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0406684368795503
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor8.76845839408445
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.140607129036602
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.617877897920599
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-2.59640335028508
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor3.85360009830131
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.12799862222528
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-1.62544260724353
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-24.4895550179779
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0440660309520206
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.463739911153121
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-14.791931328545
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1884.57955361815
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor5.24355247526023
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-1.05905078240586
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor498.272376478589
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.113084437760188
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.525150544423443
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.700812980349936
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor22.3643457221168
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.499003291809356
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.110386109677711
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor111.836083822385
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.104189017890423
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.447779829867682
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.254266940169935
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-2476.10045902458
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-7.09776678777953
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.105048405699141
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-747.362728430117
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.0194784981425032
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.556232994328925
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor5.22130062489002
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1443.22641968053
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-3.40254011027223
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.00531182714839272
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-339.366068638936
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor14.7758791554526
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor15.0301794858378
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.762902976089209
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.381988351639921
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.224170030465302
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.138799219697101
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0724957533183813
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0405720275523979
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0232875404625338
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.0123158129195487
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.01049483538988
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.304476700018808
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.366466244761015
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor15.574511032632
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor7.07958540160449
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9748561024637
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.8
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor476.454663292355
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.361746949333229
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.647595845676991
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.823335210791389
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.878198667623689
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.91477430551189
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.93306212445599
Pybel1DbondsNumber of bondsConstitutional descriptor26
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor10.322035
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor2
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor4
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor4
RDKit2DCalcNumBridgeheadAtomsNumber of bridgehead atomsTopological descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor13.2485586655139
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 descriptor8.44075094747658
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor13.7322535696058
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.20324792687585
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.317532765911
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.02175538443835
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 descriptor5.18719739797717
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.96680121861206
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 descriptor4.62331651815329
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.43563048319371
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 descriptor3.79984471109259
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.4852886808002
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.80349590772668
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.44431656299451
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.608695652173913
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.347826086956522
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.173913043478261
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.0869565217391308
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor4.37889
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor75.349
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.47250001545226
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 descriptor7.1490991643571
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 descriptor36.4593827160494
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.42807030357161
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor2.06705561399122
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.48504750925818
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-252.17100354575
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor712.963588463325
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor70.8912483287811
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.33253482849724
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.33901015889246
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.33840284091299
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.551240791318652
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.550355017844413
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.70075227314411
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.533607122701171
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.528582542870275
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.526833271200483
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.504564165292473
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4901144951216
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.468122372207606
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.719399718433374
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.506326960934665
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.431141489743824
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.436567524714741
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.45279022377733
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.431144729012006
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.409592913519591
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.646903622413732
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.44511342562234
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.372810795883139
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.375609362977241
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.38104845184319
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor197
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.788671126173588
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor51.4831073502556
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor154.826907832674
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor47.3629558377696
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor48.6138854888265
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor41.2272107279416
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor50.1429921017594
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor52.5123736512899
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor50.5530120189393
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor41.4119698306409
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor14.0816986963677
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor39.4854054402523
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor85.9434421854276
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor10.33336
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.57408
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor14.25
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor1.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor12.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.79167
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.08333
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.70833
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.07408
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-11.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.625
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.40507
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.04441
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.36067
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.14548
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.85507
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.00926
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.45
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.81067
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.00926
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor27.0782
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.71079
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.05479
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor5.08081
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.60752
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor6.59569
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor32.15901
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor8.20321
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.50434
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.03949
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.0586
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.28227
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.08931
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.36643
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.56881
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.48387
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.14516
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.33871
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor385.81600854
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.478260869565217
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.743088011007604
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-1.02142384975252
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.115847756453418
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.833333333333333
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.33333333333333
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.88888888888889
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.256911988992396
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.353142600818391
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.020827851065137
RDKit1Dfr_alkyl_halideNumber of alkyl halidesConstitutional descriptor5
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor2
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor7
RDKit1Dfr_epoxideNumber of epoxide ringsConstitutional descriptor1
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor7
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.8
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor135.08
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.07269572555164
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.669289156830765
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.04156042754417
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.48489787143446
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.479665947215599
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.81880254173738
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.523756056743631
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.06876438676952
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.821546785452799
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.09504322270428
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.644164068280388
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.57584844917947
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.958215067758651
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.704207403645316
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.910906199210906
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.889968956101032
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.14660860014086
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.817804630844166
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.750348919717655
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.843318133112966
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.841502992873818
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.04564316994877
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.12035402483464
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.922274843931815
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.14074958272425
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.1343160130669
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.95994375508119
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.11100238725652
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.983555156160316
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.35947987204575
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.83328741237444
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.72280695148302
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.92941988254642
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.5475178616733
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.63874101499473
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.866399241477284
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.86703363247377
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.161646206067546
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor2.63512209340755
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor2.91611613098865
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.35171172511605
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor2.46921741652863
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor7.04918181209706
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.20712445026291
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.675534416781168
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor6
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor5.88888888888889
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor5.32638888888888
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.90833333333333
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.788888888888889
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.04
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor6.14926837504549
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.773314471879287
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1900.31222122053
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor43.5925707113096
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor12.3863016897441
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor6509.20329258571
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor80.6796336914448
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor18.6713596795697
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1950.67770830493
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor44.1664772005299
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor12.4947769289168
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor1.73
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor6
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor18
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor384.28
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.467902091906722
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.217853083620279
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.8
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.72006604833033
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.07924539306251
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.9148663038831
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.17573586910049
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.34964891257875
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.43660543431788
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000552276584473
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor18845.4194776018
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.285714285714286
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.159159159159159
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.118364197530864
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0596354166666667
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0493055555555556
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.02
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.692178614626531
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor13.3968831240471
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor3.38110360792214
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.02061344952481
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.271126255841328
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.279161340598046
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor11.7959183673469
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.72
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.830449826989619
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.224772804776364
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.257723775535959
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.28799243600933
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.285446267300524
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.271463774711936
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.7466003247222
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.72780890337198
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor4.22195894817914
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.6975471367806
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.65822962871438
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor3.64815226155365
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.59834385022009
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.06623293876109
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.0217387402563
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.58626674066004
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.11147441818369
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.94078253423265
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.952072452714
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.98925046935613
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.47507898760687
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.42703192173625
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.92959998637058
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.51069162316297
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.36468976147931
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.36680615741477
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.40886611350835
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor138.547211228776
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor4.79983196139876
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.24312424054066
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.08209923613062
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor4.4527
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.03147826086956
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.103326255866149
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.013039448845413
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0432296337977641
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0119579151505581
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.00683397483469574
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.00660063247892344
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.00787737195032251
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.136892366598275
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0787842768217455
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.0480353524836899
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.000435781026562647
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.067664909954576
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.131907568734128
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0110004133625499
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0301472324761079
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0415511445235515
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.192302675631602
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.149757220911669
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.221030487485937
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0603929835665366
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.157277481473556
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0954172349649824
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.05803270387827
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0112368103598196
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.00219184562922113
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0259424174135476
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.00776362584571666
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.0435373664402219
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.1598391785454
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0899685711608759
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.00741255829125379
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.441224213516241
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.670912785674074
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.0134331215785675
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.528991812421446
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.12326526559536
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.461006443628275
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.627886111543634
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1.06083905580957
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-1.32669639543296
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.00280191765007694
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.990854497675565
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.65002314814815
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.367569433939472
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 descriptor0.560018861454047
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.7533024691358
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.64926837504549
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.53891203703704
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor2.14247256515775
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.65002314814815
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6.14926837504549
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.324383573388203
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.467902091906722
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.166497395824994
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.29376886145405
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.14926837504549
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor1.1730744170096
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.950250342935528
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.14247256515775
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.324383573388203
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.9557
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor10.382875112728
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor10.3248035208929
PaDEL2DMDEC.44Molecular distance edge between all quaternary carbons MDE descriptor2.3811015779523
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.48165294924554
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.41959580838323
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor28.1626476422102
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor50.506461704709
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor64.4964435678831
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor65.7151957473614
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor69.7994438064918
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor72.8402136047527
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.060756172839507
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.166497395824994
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor2.11614197530864
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.5033024691358
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.19496056241427
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.324383573388203
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.293255315500686
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.367569433939472
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.19496056241427
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.14926837504549
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.773314471879287
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.837543724279835
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.11614197530864
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.324383573388203
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.022
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.606
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.659
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.819
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor10.099
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.581
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.68
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor4.4527
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor75.619
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor389.32
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor5.71003363733474
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor2476.68830804293
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.17946358016285
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.60574354996776
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor2099.84297073503
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.36141851005357
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1542.39343392826
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.939754360843531
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor101
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor40
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor67
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor102
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor142
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor169
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor183
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor181
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor153
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.05814151747656
Pybel2DMRmolar refractivityMolecular property descriptor76.025
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.08298236169606
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.856754776590943
Pybel2DMWMolecular weightPaDEL Weight descriptor389.3171
PaDEL2DMWMolecular weightPaDEL Weight descriptor385.81600854
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor13.1549293041967
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.81218435537242
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.83773044716594
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.88243747099785
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.92551897978693
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.97144846369383
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor10.0168608797038
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor11.062959729461
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor12.1088290979743
PaDEL2Dn3HeteroRingNumber of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn3RingNumber of 3-membered ringsRing Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor3
PaDEL2DnAtomNumber of atomsAtom Count descriptor23
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor2
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor21
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor26
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 descriptor25
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor25
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor20
PaDEL2DnCNumber of carbon atomsAtom Count descriptor10
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor7
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor2
PaDEL2DnF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF10RingNumber of 10-membered fused ringsRing Count descriptor1
PaDEL2DnF6HeteroRingNumber of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count descriptor2
PaDEL2DnF8RingNumber of 8-membered fused ringsRing Count descriptor1
PaDEL2DnF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count descriptor2
PaDEL2DnFRingNumber of fused ringsRing Count descriptor6
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor5
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor1
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor5
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor18
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.614815301322344
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.839131296164148
PaDEL2DnRingNumber of ringsRing Count descriptor4
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor7
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor7
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor5
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor3
PaDEL2DnT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor3
PaDEL2DnT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor10
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor3
RDKit1DNumAliphaticHeterocyclesThe number of aliphatic (containing at least one non-aromatic bond) heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor4
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor8
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumSaturatedHeterocyclesThe number of saturated heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor3
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor100
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor7
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.514084170560885
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.519440893732031
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.48318186985091
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.505149183690639
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.525328290672886
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.523630844867016
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.514309183141291
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.283515068180467
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.281713415401061
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.295985161159438
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.288464092349027
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.278699828811603
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.280187139782632
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.284322406791504
RDKit3DPBFPlane of Best FitGeometrical descriptor0.902390070639553
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor4.73686295380005
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor15.8523109706305
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor4.33335411348544
RDKit2DPEOE_VSA5MOE Charge VSA Descriptor 5MOE-type descriptor34.8028196706975
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor46.4037595609301
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor11.8358120923228
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor21.5456269601812
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.13549421592915
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor5.16478597392351
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.80666248977032
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.35670882668959
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.8283137373023
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.19849703126583
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.40717177146012
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor5.54517744447956
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor5.6021188208797
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor5.50938833662798
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1519.40408077336
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor2073.7602218979
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor2471.31793484227
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor385.426761035823
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-529.794694872056
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-60.0882060828337
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor133.255757490073
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor183.168893591269
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor10.8030422459475
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.440549761142398
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.38657604078165
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.80904033538144
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor2.05187252711076
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor2.62515444473149
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.182435875648348
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.867944955244889
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.53302939128048
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor2.17378125237903
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.588911900170421
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor10.3826828316033
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor10.2401091260185
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor10.4807113228792
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor9.43089707147906
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor11.2426591077534
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor9.99652564288041
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor9.68176525407741
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor1.59190903567492
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor1.99929137568532
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.380241685417214
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.708816557460408
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor1.23669466091138
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor1.63794997564819
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.501742929738285
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor12.9674899185633
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor13.399046185635
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor11.487210298542
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor10.1777831174042
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor14.456597123833
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor12.4330710630601
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor10.4350955215057
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor10.4782833845741
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor10.4753497538309
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor16.4205410648466
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor7.03934006865249
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor10.9541977402126
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor8.67555782023008
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor6.24780048131776
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor18.3513438362205
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor17.7212021414037
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor46.286741065794
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor14.9585253922507
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor15.1513590926842
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor14.5219017176801
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor12.1982792998624
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor15.7775492385573
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor15.15409928859
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor31.2502325499392
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor14.2432559552427
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor13.5644656341699
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor12.8690398915642
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor12.1444108709889
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor11.4697751183337
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor12.7390701567235
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor9.56151474595664
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor6.98625622731453
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor8.98254186173398
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor10.2066794428482
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor5.3171001214114
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor6.38849050291544
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor6.97552585373133
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor6.14520030230486
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor3.94177373368463
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor5.4360127955953
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor5.59719755474042
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor3.06754909885368
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor8.18883582089038
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor7.1553726232158
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor37.5330910371315
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor8.10762626003616
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor5.1272526870538
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor5.43676581534951
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor5.71017034869275
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor5.96269721956068
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor5.82476761942892
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor14.3445437496083
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor4.87202810220127
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor3.9849307522635
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor4.52661413938849
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor3.60834502578921
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor2.44011718021999
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor2.39891459458555
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor3.29504526144849
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.980741583343237
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor2.61233350863907
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.72378134402419
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.886424185532953
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor2.56097423426046
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor2.55907697274394
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor7.10982761390105
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.90674235069535
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.52879585458204
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor1.87648817657741
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor1.25682006864162
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor2.38801351450943e-09
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor1.97765165092949e-09
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.29897781710489e-08
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor2.54101881852965e-09
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.42825511324414e-09
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor1.49117445213322e-09
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.77444502640019e-09
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor8.74760036190306e-40
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor7.2443876286405e-40
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor4.75832965991363e-39
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor9.30808684743981e-40
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor5.23188203952353e-40
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor5.46236078800066e-40
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor6.50002677614072e-40
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor6.18041526253621e-92
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor5.11835497912314e-92
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor3.36188806503643e-91
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor6.57641406065694e-92
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor3.69646557582633e-92
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor3.85930501930943e-92
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor4.59244398831813e-92
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor8.42213665077865e-166
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor6.97485253501862e-166
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor4.58129097893975e-165
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor8.96176964462191e-166
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor5.03722434206357e-166
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor5.25912788525504e-166
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor6.25818641428798e-166
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor2.21361870436268e-261
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor1.83322411780878e-261
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor1.20411622627513e-260
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor2.35545227204199e-261
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor1.32395073649535e-261
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor1.3822743964098e-261
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor1.6448603337225e-261
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.936436097551635
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor4
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.266569186435442
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor6.08086181292451
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.333333333333333
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.166993772708069
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor1.69630845207151
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.063563902448365
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor23.724
Pybel1DsbondsNumber of single bondsConstitutional descriptor25
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor2.81774930895862
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.291666666666667
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor2.49078518137009
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.857122401681973
PaDEL2DSCH.3Simple chain, order 3ChiChain descriptor0.235702260395516
PaDEL2DSCH.4Simple chain, order 4ChiChain descriptor0.272165526975909
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.22605078337513
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor1.37237285271181
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor3.53014972756671
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor4.25861454046639
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor14.8756447187929
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.324383573388203
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.89114540466392
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor170.650703592814
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.380245935623182
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.680712549750628
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.865438860330215
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.923107920188694
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.961553960094347
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.980776980047174
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor81.2065792316276
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor31.66671934007
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.73686295380005
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor11.8358120923228
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor10.0645727042272
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.71698400885203
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.09476057404635
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor4.87755895004364
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.55532041455988
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.348369921362924
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.184025930105193
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.77941176470586
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor4.73686295380005
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor81.2065792316276
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor11.8358120923228
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor31.66671934007
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor10.0645727042272
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor21.6143502994012
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor13.2485586655139
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor8.20324792687585
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor9.24182949405213
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor9.46549056527752
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor7.89039046594149
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor6.40732251749877
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor4.55419650168828
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor2.80892713017197
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor94.039839752203
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor97.1305707497826
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor79.0472439201265
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor100.691449475536
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor107.733762981693
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor101.869975490238
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor79.4619727073637
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor102.966214700511
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor309.653815665348
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor95.1844957581043
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor97.8604111324802
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor82.5020542930576
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor101.061663085242
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor107.927301826894
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor101.992659443641
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor82.8686043158459
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor9.2173173018655
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor16.6110546684326
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor28.1779109735843
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor68.4796478313438
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor185.323547124208
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor64.534685280175
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor65.8871295035268
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor58.1053579740271
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor68.2642485325094
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor71.2542987211062
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor68.2025088684018
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor58.2969964987308
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor24.3372549019608
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.554606204904645
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.72034526113952
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor17.202989759186
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.28802754211691
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.43668950736001
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.58344746072542
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.61453683806903
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.99596121260524
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.66625885798008
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.60381135088033
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor51.4831073502556
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor154.826907832674
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor47.3629558377696
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor48.6138854888265
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor41.2272107279416
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor50.1429921017594
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor52.5123736512899
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor50.5530120189393
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor41.4119698306409
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.10892380188159
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.10767590367804
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.42165723809991
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.07477747956569
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.18981641632596
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.0548636986921
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.67403977898921
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.66535147885228
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.92047040783829
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.57052727965177
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.84621328252847
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.56254449922663
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.97785147579168
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.98408804118118
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.8137602805594
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.93032466861802
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.03882915544574
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.87238470874439
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.91119261617673
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.8825273970341
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.62608574518624
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.89676779511758
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.83933823742503
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.83781027646294
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.64084251299538
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.64609789045132
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.38787929144737
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.52912189192786
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.61288728304673
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.48991437395454
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.46938188922442
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.47216770760631
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.29099473436936
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.41882214209623
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.34171170899923
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.33514817229354
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.80622568079501
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.7836622569066
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.24091246172583
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.79036653040664
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.64118750235668
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.63507679218164
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.74960759603607
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.71463469738945
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.95146116060278
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.77043626233669
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.55045595545284
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.59477154202043
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.72237517137933
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.71859542415196
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.73784602924637
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.76747400352648
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.7397753039679
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.79064459221384
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.48790669805556
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.49609489822889
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.4711315327867
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.51602778593122
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.59119971307347
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.55343555583278
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.19820664924073
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.190589657238
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.14139991811893
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.27035260685483
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.26048027313441
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.30897062662258
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.05456867975526
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.03401428565706
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.06346889184546
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.13524308542447
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.04663725878771
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.17165466040353
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.215349609251711
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.192923590033936
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.557118504473471
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.60593225959596
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.212305348799362
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.58853362295461
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.0105689967036244
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.0284070613098299
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.434110085123975
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.276221400284308
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.153407128647746
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.370368455725738
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.14144627872032
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.124914772907966
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.244162607499225
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.0717064927797539
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.0403483794712851
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.171555614730205
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.444266835751133
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.453084797238851
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.492512855584438
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.26424816472095
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.247429212089966
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.134838833173332
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.9082103184553
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.76120011569356
PaDEL2DSRW3Self-returning walk count of order 3WalkCount descriptor1.94591014905531
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.31320597904179
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor4.39444915467244
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor7.09090982207998
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor6.76734312526539
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.97043207432924
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor9.03539156951164
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor8.72637634374738
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor24.9085943190095
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor6.14926837504549
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor4.86168381344307
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor2.67381001371742
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor26.6697530864198
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor19.7053598615917
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor4.25861454046639
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptor0.324383573388203
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor12.389346778304
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor206.859895954252
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor325.633314587631
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor4.05608481035555
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.851710121423992
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor2.96218120693566
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.49348160926721
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor572.599357107765
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor21.0156465808095
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor357.565681298768
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor586.036892462791
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor6.56338223866887
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.37681833531117
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor4.71749623196227
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.49115884632285
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor884.46456437269
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor30.0067258115375
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor515.968801011767
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor1075.20339938201
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor8.90625905844801
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.88730948557684
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.17257964213726
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.39208893164939
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1112.83922408632
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor39.8542473172888
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor694.741619830245
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor1475.21160083104
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor10.8811887982598
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor2.34338037256109
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor7.99256214053138
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.36985712134465
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor1297.78305465538
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor50.4043265522176
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor860.072609166359
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor1701.64812662228
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor12.0549522769238
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor2.73767171012908
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor10.7405820959542
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.23023820801702
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor1417.12528896087
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor63.861090133864
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1132.0612804449
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor1735.13919210554
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor12.5339395626971
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor2.92421695853288
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor11.8146620137077
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.45949266863922
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor1307.60422001753
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.28791225109016
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor485.713033516644
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor7.17657956536453
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor39.5615191115976
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor70.8226440404377
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor90.0419249893113
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor96.0419249893113
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor100.041924989311
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor102.041924989311
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor8.73782567520977
PaDEL2DtopoDiameterTopological diameterTopological descriptor6
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor12.53
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor4
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.31971317812726
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor1177
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor7.39817409297047
Pybel2DTPSATopological polar surface areaMolecular property descriptor12.53
PaDEL2DTPSATopological polar surface areaMolecular property descriptor32.9694850092524
RDKit2DTPSATopological polar surface areaMolecular property descriptor12.53
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor6.96370192442635
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor11.2023022452169
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor6.96703087168242
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.99646043308457
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor119.772898728353
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 descriptor244.721712549061
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.16992500144231
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor2.86007126536283
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.32437770339128
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor2.76683432546598
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor1.02878987626548
PaDEL2DVCH.3Valence chain, order 3ChiChain descriptor0.136082763487954
PaDEL2DVCH.4Valence chain, order 4ChiChain descriptor0.157134840263677
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.182427617739277
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor1.07180055590804
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor2.98768637620056
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor35.0227507004502
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0949076839892374
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0161543382071539
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.15226265488634
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.142078232170703
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.262344675549548
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.318285567534115
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.114313184661409
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.192445283865766
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.258546347265264
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00527264911051319
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.000897463233730771
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00845903638257443
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00789323512059461
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0145747041971971
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0176825315296731
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00635073248118938
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0106914046592092
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0143636859591813
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-4.23873109316878
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-7.42601996234506
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-3.38786686210362
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-3.51247939615426
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-2.40857295169213
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-2.06065131850645
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-3.90386405423776
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.96629812956953
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-2.4348245544161
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor33.6730714976849
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor53.8636082617331
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor35.697016308282
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor13.7322535696058
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor8.02175538443834
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor8.96680121861206
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor9.29954771970575
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor7.39456683847489
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor5.7612279124405
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor3.93559433816822
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor2.25379376427741
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor9.64913033736054
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor17.0198227720712
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor28.4593223814713
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor121.930488953042
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor334.950158557003
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor118.362931985256
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor119.031299678464
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor115.696688156893
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor124.199791167712
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor115.537569779748
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor120.302791781119
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor115.75448642073
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor6.77391605294676
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor18.6083421420557
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.57571844362534
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.61284998213687
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor6.42759378649405
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.89998839820623
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.41875387665268
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.6834884322844
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.43080480115165
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor8.6462120154183
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor10.4651671325927
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.59276007816943
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.60289566586349
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor8.55174961690148
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.67940467854144
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.54927236178692
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.62202129316652
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.55264861322119
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor31.3935074785642
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor3.99880149281935
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor45.0053651738473
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor-2.47759259259259
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor0.110787037037039
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-0.457175925925926
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor-0.152407407407408
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor31.4765620331236
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor32.1113136933258
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor199.91412312134
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-274.795246637897
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-31.1667020647473
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor450
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor45
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor69.1174319030272
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor95.0065030435211
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor5.60334915986969
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor36.3254572158423
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.01808095643568
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor20.6872845795052
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor3.00227786527367
PaDEL2DXLogPXLogPXLogP descriptor3.032
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor122
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor97.4700051391737
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor72.1335059756884
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor52.0255195587112
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor50.2699981979759
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor45.2228742858619
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor41.4923913942993
Download
DISCLAIMER

ExHuMId is a knowledgebase compiled through manual curation of published scientific literature wherein environmental contaminants were detected in human milk samples across India. We are not responsible for any errors in published scientific articles from where the human milk exposome specific to India was compiled. We are also not responsible for any omission of published scientific articles containing information on human milk exposome specific to India. Importantly, our primary goal to build this resource was to enable future research on human exposome studies specific to India. 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.