Trimethyl phosphate

Trimethyl phosphate



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.40116547058823
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor170.377514520844
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor142.65781620192
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.65399600844947
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor6.2851279171934
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor177.214397044143
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.18247375
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor150.585374354944
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor166.728289497
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.605309924375
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.77845293209877
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor211.140251902803
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.13094644444445
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor177.699070352577
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor103.932336153556
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.14296118583855
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor5.65260631001372
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor141.645714462992
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.276382
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor147.972992319335
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor111.692770548
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.879899295
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor4.82253086419753
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor219.464073923405
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.2781028
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor179.345284635535
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor28.9407049
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.7601811874
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor4.6
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor116.163957737853
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.117632
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor153.1225477129
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor12.107088
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.11354431
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor114.736616370519
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309302
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.031397064190274
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.195636719723183
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.18509495733587
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor74.7652938858073
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.551602611754769
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.55983545950724
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor45.3888402767925
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.031769013752231
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.068360903546713
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-1.16570100905063
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor34.2458999760079
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.322393540352242
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-1.00518410222221
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-14.2673354531894
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.014463770502994
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.096145790080738
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.808942577705555
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor21.6338037748538
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.272017342750454
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.947272919077646
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor20.6764592456447
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.005694228045952
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.000840780276817
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-1.27835938190114
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-67.571524315612
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.571151825412386
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.848266504415048
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-23.5482455430041
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.012534127555916
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.192233637370242
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.630065198650071
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-49.0793564825341
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.123949261066649
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-2.29026672895146
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-8.88518864001933
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0026071028604
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.032302750865052
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-1.03261278937529
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-27.27293830024
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.237576316695945
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.065012553207087
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-53.7350462278805
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.002870638562987
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.074272280276816
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.349333427143652
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor52.2973674812895
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.146808700644761
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.865089117090662
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor34.8838050497181
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor10.3281518144721
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor11.4454005199226
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor0.2082
PaDEL2DALogp2Square of AlogPALOGP descriptor0.04334724
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor4.08095393888279
PaDEL2DAMRMolar refractivityALOGP descriptor28.0988
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.23669678811765
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.59232503165312
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor18.119137
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor10.8376615720384
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.827665042944955
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.525997216477066
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.319035593728849
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.284517796864425
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.25
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.053378506565748
Pybel1DatomsNumber of atomsConstitutional descriptor17
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor142.819813
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor2896.41774685434
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2425.18287543264
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor28.117932143641
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor106.847174592288
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor3012.64474975043
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor130.91958
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2409.3659896791
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2667.652631952
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor25.68495879
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor44.4552469135802
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor3378.24403044484
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor246.535554
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor4797.87489951959
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2806.173076146
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor30.859952017641
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor152.62037037037
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor3824.43429050077
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor148.974876
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor2663.51386174803
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor2010.469869864
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor33.83818731
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor86.8055555555556
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor3950.35333062129
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor278.343084
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor5380.35853906605
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor868.221147
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor22.805435622
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor138
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor3484.91873213559
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor128.117376
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor2756.2058588322
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor217.927584
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor20.04379758
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor36
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor2065.25909466934
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor181.398528
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor4992.77660465472
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor27.433728
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor12.004548430923
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor27
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor839.261099635117
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.533750091234654
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.32582423529412
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor20.1466142747099
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1271.00999605872
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor9.37724439983107
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor43.5172028116231
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor771.610284705473
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.508304220035692
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.09377445674741
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-18.65121614481
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor547.934399616126
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-5.15829664563587
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-16.0829456355554
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-228.27736725103
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.390521803580831
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.59593633217994
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor21.84144959805
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor584.112701921054
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor7.34446825426226
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor25.5763688150964
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor558.264399632407
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.102496104827141
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.015134044982699
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-23.0104688742205
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1216.28743768102
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-10.2807328574229
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor15.2687970794709
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-423.868419774074
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.376023826677466
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-5.76700912110726
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor18.9019559595021
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-1472.38069447602
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor3.71847783199948
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-68.7080018685438
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-266.55565920058
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.046927851487202
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.581449515570929
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-18.5870302087551
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-490.912889404319
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-4.276373700527
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-1.17022595772756
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-967.230832101848
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.077507241200658
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.00535156747403
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor9.43200253287861
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1412.02892199482
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor3.96383491740855
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor23.3574061614479
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor941.862736342389
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor11.0926469273247
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor7.34089726020178
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.663018652133685
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.331534017156282
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.165905665748979
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.111859342535671
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.111859342535671
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.7910098125875
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.453101271014283
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.319630571903423
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor4.91875663501719
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor2.68936963457615
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor30.9737620560836
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9965485728523
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor82.4369951608511
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.405870295720347
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.452571385828014
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.452571385828014
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.452571385828014
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.393747856416249
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.226882315540689
Pybel1DbondsNumber of bondsConstitutional descriptor16
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor24.024863
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.62132034355964
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 descriptor5.08020675735541
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.97463394835533
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.68198051533946
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.95504161473181
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.41563510141225
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.994936153005124
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.98480845901537
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.670820393249937
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.01246117974981
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.223606797749979
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.670820393249937
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.42848308912613
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.23759411866516
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor2.23759411866516
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor2.23759411866516
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor2.47803310932695
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor3.16008980714094
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor0.0537
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor22.4
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.25822831183055
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 descriptor13.3765432098765
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 descriptor12.3888888888889
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.36159046697982
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.733723098573631
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.911992915822881
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor236.349656599191
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor465.753672624894
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor47.9217800361018
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.32065687464027
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.3163445408154
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.915661763773194
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.465429051044401
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.542265745189326
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.129530682365629
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.359708429111519
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.493090099913358
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.529598818963712
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.321292166108276
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.436825226558193
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.501322703325487
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.129071732867851
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.320920937693014
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.459924939450591
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.487029168604879
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.297663171232403
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.355974034227956
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.318002018465005
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.475120683340151
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.231363549018348
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.367641835276316
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.299716553246811
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.296706426432516
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor41
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.745490052470028
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor16.6704936640986
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor16.6704936640986
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.6961750286608
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor13.7837634080162
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor7.58185059151256
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor21.834545597567
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor38.4769045474856
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor19.9081129073609
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.66136180120774
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor7.82269712313217
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.56504828493133
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor21.3293926238326
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor13.5712414851355
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor3.83332
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.47917
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor6.75
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 descriptor5.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.84375
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.1875
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.65625
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.02083
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-3.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.46875
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.23379
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.23379
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.26154
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.65686
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.05834
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.42308
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.65686
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.05834
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor4.76972
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.23202
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.23202
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor4.63713
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.67918
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor2.0028
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor9.40685
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor3.68198
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.59621
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.029
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.029
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.57964
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.2099
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.25035
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.45275
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.47826
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.26087
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor140.023845398
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.225651028213185
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.243989963375697
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.056668652771046
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.25
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.25
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.774348971786815
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.837281260193406
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.054584236429415
RDKit1Dfr_phos_acidNumber of phosphoric acid groupsConstitutional descriptor1
RDKit1Dfr_phos_esterNumber of phosphoric ester groupsConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor7.05
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor2.2802727000077
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.18408542406082
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2.60839935060142
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.800261409089889
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.30922991430303
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.04531310222093
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.62472746637557
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.858205582213371
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.918574098889454
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.02645609065935
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.722978201150114
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.369352078514873
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.691430490830062
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.305462683621963
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.93986398160207
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.998721449182735
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor3.02621405019747
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor2.87598378950411
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor4.06687479533785
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.94740015162415
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2.021291690618
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.38066690803733
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.44164340190451
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.000137389240448
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.27304788177704
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.014036396077634
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.67480427232126
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.778657678556841
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.000362620564366
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.057046911254834
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor2.17085118676705
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.762014519951306
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.858609836268856
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.183835345176719
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor2.33410484957602
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.01362524106716
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.54875280204187
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.694574284691529
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor3
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor1.33333333333333
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.375
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor10.7762345679012
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-4.31430041152263
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1073.15391918927
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor32.7590280562362
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor10.2381307597424
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor1647.96243892772
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor40.5951036324299
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor11.8117914281121
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1163.58608374561
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor34.1113776289614
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor10.5179920813276
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor0.11
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor13
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor4
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor8
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor131.003
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor1.19007201646091
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.307098765432099
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor1
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.65897975212421
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor1.84986872258518
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor1.84986872258518
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor1.84986872258518
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor1.60942973192339
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor0.9273730341094
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.003972915992142
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor52.2834189001526
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.428571428571429
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.148148148148148
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.041666666666667
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.618386243386243
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor8.11
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor3.19827105230498
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.92241106081181
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.325905868759333
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.344717249017274
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor8
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor3.11111111111111
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor2.22222222222222
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.19255579843009
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.337318253186421
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.328212029722068
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.346985107479191
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.310326629612445
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.19165465597642
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.44699381157983
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.65226139994337
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.80440583572968
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.28357138694793
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor3.40656335582145
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.64917133665568
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.08886610377897
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.23777673958674
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.13522757360022
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.791180237866
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.14135109954837
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.20585705963793
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.72537497920105
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.693343091563605
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.656455333294676
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.791128237565124
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.559042672380606
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.701647328902242
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.637560060526784
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.63322756700016
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor48.3593816196185
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor1.70111111111111
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.17511691912977
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.11902770517512
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor1.0337
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.02023529411765
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-1.01184663507718
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.349427774312717
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.983635110279395
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.458045413802737
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.584467030216985
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.392675278596112
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.314335756679033
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.460672705426844
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.49145063471101
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.682597265896802
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.289356232691283
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.49314005581864
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.370052268617294
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.455540593669159
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.181361799034581
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.004297660878828
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-1.07869784947438
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.903781966253182
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-1.03544075615492
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.331375401987102
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.518811350970877
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.399213362114231
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.982605093983601
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.531657986349443
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.656445710726362
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.224707531156061
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.894692946160036
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.195757119720073
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.083036517191557
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.165115991061179
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.871333375425566
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.36478072756452
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.43070194308936
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.025397160964245
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1.18388233539766
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.091430158743205
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.379643864310892
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.294772520110087
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.699487218777817
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.266149393632728
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.337947157454093
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.768554667556781
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor10.6527777777778
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.473467249691025
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 descriptor4.62602880658436
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 descriptor3.96759259259259
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor10.7762345679012
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor3.77623456790123
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor3.65277777777778
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor10.6527777777778
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor10.7762345679012
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.473467249691025
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.31258573388203
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor4.47067901234568
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.9707
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.75
PaDEL2DMDEO.12Molecular distance edge between all primary and secondary oxygens MDE descriptor1.5
PaDEL2DMDEO.22Molecular distance edge between all secondary oxygens MDE descriptor1.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.97646604938272
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.78886146530469
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor21.0924547101882
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor24.1457074946112
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor24.1457074946112
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor24.1457074946112
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor16.6984075112953
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor5.78896886376131
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor1.25771604938272
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.290243911797718
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor10.7762345679012
PaDEL2DmindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type descriptor-4.31430041152263
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-3.16203703703704
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4.47067901234568
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.290243911797718
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.31258573388203
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor4.47067901234568
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.848
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.862
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.132
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor4.236
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.44
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.24
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor1.0337
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor28.6335
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor140.075
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor3.73686345336504
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor386.881134714758
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.22551759721682
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.56849494729761
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor315.687947356589
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.27986326011123
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor246.657558815427
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.628712116942585
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor9
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor9
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor3
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.00115340253749
Pybel2DMRmolar refractivityMolecular property descriptor28.4535
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.04316438884367
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.557910369847105
PaDEL2DMWMolecular weightPaDEL Weight descriptor140.023845398
Pybel2DMWMolecular weightPaDEL Weight descriptor140.074921
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor9.72394213868892
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.49650756146648
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.23410650459726
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.03043792139244
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.78996017089725
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.59167373200866
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.35436233042148
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.15737044118677
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor8.92065629685373
PaDEL2DnAtomNumber of atomsAtom Count descriptor17
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor8
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor5
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor7
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor16
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 descriptor15
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor15
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor6
PaDEL2DnCNumber of carbon atomsAtom Count descriptor3
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor9
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor4
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor8
PaDEL2DnONumber of oxygen atomsAtom Count descriptor4
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor4
PaDEL2DnPNumber of phosphorus atomsAtom Count descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.666516752728868
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.833550327821499
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor3
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor6
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor3
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor3
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor4
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor5
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor3
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor50
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.534269734867112
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.543584769630501
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.46170386562006
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.54405583290917
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.535955924095567
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.545051839587377
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.529011772221703
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.349667510972443
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.352893396381015
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.31722520365583
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.347489669215111
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.349518762385812
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.352938232065417
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.344539314186594
RDKit3DPBFPlane of Best FitGeometrical descriptor0.687250180402883
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor7.82269712313217
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor13.5712414851355
RDKit2DPEOE_VSA3MOE Charge VSA Descriptor 3MOE-type descriptor4.56504828493133
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor21.3293926238326
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.19722457733622
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.56494935746154
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor2.56494935746154
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor1.38629436111989
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor209.808193646742
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor262.387536213992
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor314.783076025832
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor97.1983650641915
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-105.097795121875
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-24.4098174218476
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor333.548021663383
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor360.65587750302
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor23.5119626142542
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.548996348815985
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.19444444444444
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.73310908890947
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor3.58899599353904
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor4.59174465744012
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.319095007174577
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.51814435168075
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.90111563260005
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor3.80223106164334
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.03007728895673
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor4.09731678005436
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor3.75771094650135
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor7.87316740095286
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor2.50749614371998
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor3.39183881351827
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor3.22354240212976
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor2.52999807763246
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor7.9229250931045
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor9.24712188916499
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.699262696641467
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.21143522876247
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor5.4891860438331
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor6.33155622585805
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.21630241956304
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor6.3731285579532
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor5.87197198763055
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor6.94509384227533
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor2.36955479420874
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor10.8416530789959
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor4.28366072966251
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor2.38830005215698
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor6.65423498539659
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor7.12832189383578
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor4.05015579690639
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor3.14244335302842
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor6.50168409264069
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor5.86744527210518
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor2.80338950460519
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor8.21204761021878
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor10.2953568116123
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor1.29802225633973
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor3.4375000438172
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor5.09344425878875
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor7.74101401096324
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor1.94655846966334
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor9.46285225690288
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor11.6035573582246
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor2.1525065130852
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor2.24602200898986
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor7.75088557439685
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor8.44134168987169
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor2.15252814490402
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor5.18035968988337
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor6.66693825436507
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor1.16629748928496
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor2.05754018601952
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor3.12262150396827
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor5.17537787002054
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor1.69707716221258
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor5.06674192034526
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor7.38707134747835
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.245461518258518
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor1.52548977217698
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor2.05340561566546
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor5.52707535030758
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.93627823834031
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor1.37768736149485
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor1.90094749533784
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.091139342879818
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.488302626126486
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor0.63335850365141
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor1.48390070723189
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.316213273069813
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor2.25919523050431
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor3.69796913301196
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.017858606341598
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.404235039157367
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor0.633905971020371
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor2.53562388408145
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.186100447137298
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor6.16204022401834E-11
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor1.00863503238325E-10
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor4.87100225496037E-13
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.10256631990554E-11
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.72900245137333E-11
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor6.91600980549332E-11
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor5.07595990591661E-12
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor5.39910745636916E-43
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor8.83754199277905E-43
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor4.26791511230961E-45
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor9.66055693005774E-44
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.51493169273777E-43
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor6.05972677095106E-43
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor4.4474966050114E-44
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.02750532127757E-96
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor1.68187455018743E-96
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor8.1222785878912E-99
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.83850270296612E-97
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor2.88306981892687E-97
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor1.15322792757075E-96
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor8.46404051955342E-98
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor3.92847565479563E-172
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor6.43033480022901E-172
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor3.105402281939E-174
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor7.02917343619992E-173
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor1.10228816923768E-172
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor4.4091526769507E-172
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor3.23606860555488E-173
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor2.93358475111497E-269
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor4.80184523772927E-269
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor2.3189556410393E-271
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor5.24902731170196E-270
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor8.23132443410371E-270
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor3.29252977364148E-269
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor2.41653057038266E-270
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.73964804932749
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.265187609824603
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor4.07065846393645
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.428571428571429
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.857142857142857
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.419031991284342
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor6.26339561175832
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.260351950672509
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor17.344
Pybel1DsbondsNumber of single bondsConstitutional descriptor15
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.926776695296637
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.176776695296637
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor10.7762345679012
PaDEL2DSdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type descriptor-4.31430041152263
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor24.1882716049383
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor132.41064491018
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.405870295720347
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.452571385828014
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.452571385828014
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.452571385828014
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.393747856416249
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.226882315540689
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor7.82269712313217
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor21.3293926238326
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor18.1362897700668
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.902130294315109
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.618766087567426
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.6092824916515
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-3.78923215377534
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-3.41584158415845
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.43839903706064
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.6
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor18.1362897700668
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor7.82269712313217
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor21.3293926238326
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor10.6881059880239
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor6.62132034355964
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor3.68198051533946
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor2.87132034355964
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor2.56066017177982
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor0.75
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor24.4901960867427
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor26.9487533227785
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor14.4212592887646
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor47.4583233474238
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor80.3696506791296
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor41.2546248406475
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor14.5639955182752
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor33.3409869947482
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor33.3409869947482
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor25.166793807479
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor27.4128278884541
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor15.2259005345904
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor45.3219922926142
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor78.4280975580938
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor40.175825562852
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor15.3639955182752
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor2.03033008588991
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor1.81066017177982
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor21.9065614748739
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor21.9065614748739
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor16.8245945269521
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor18.2966773453136
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor9.83865141826685
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor28.8327808149731
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor53.5408052611813
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor26.5084284264695
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.94469831031804
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor17.0196078431373
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.524598026945945
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor4.16762337434352
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor4.16762337434352
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.14584922593488
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.42660348605676
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor1.9032375668238
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.66524903657678
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.80351219476173
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.0219781953565
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.9204994397844
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor16.6704934973741
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor16.6704934973741
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.6961631905289
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor13.783759705173
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor7.57899205984764
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor21.8345455968242
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor38.4769045474856
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor19.9081129017934
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor7.65874355162189
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.66620966522481
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.63346154202478
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.42214090717996
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.88062279270407
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.32213984015914
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.45989231687796
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.02831463802316
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.1067444809931
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor2.79239524549849
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.73094090872564
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.11653058002019
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.72208780854479
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.02831463802316
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.1067444809931
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.79239524549849
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.73094090872564
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.72208780854479
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.68921386929098
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.76929043553625
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor2.56338643077481
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.5536425568722
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.42502485095198
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.28028853499931
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.2091663409734
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.17370819615211
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.470171988834477
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.89675645948837
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.661199521288505
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.23232945336681
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20895073093892
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.01863761197596
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.460163917457636
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.40586884574495
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.607375549132887
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.23232945336681
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20895073093892
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.01863761197596
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.460163917457636
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.40586884574495
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.607375549132887
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802623
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518692
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892938
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.45034516233772
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.47075931986749
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.46787208947029
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.58480152805265
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.55371418036153
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.69487408236896
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.986062882358654
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.898664315774722
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.39508081351475
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.31158805971621
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.15586884574495
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.34375035136789
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.986062882358653
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.89866431577472
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.39508081351474
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.31158805971621
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.15586884574495
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.34375035136789
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.66424527571344
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.583444461754079
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.364599478272412
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.786226828322175
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.875848501775301
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.963675743325911
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802621
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.499999999999999
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802622
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508982
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.5
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.52813313145457
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.70805020110221
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.93182563272433
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.41610040220442
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.96508034560141
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor3.93775720164609
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor17.7337946103423
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor13.412037037037
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor23.8117283950617
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor9.48447628740078
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.6969405837567
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor191.677661612066
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor255.604007680668
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.19833425951986
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.552549291049486
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.62615631489513
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.27819986121598
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor293.908881343042
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor20.1921246963121
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor378.172808491815
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor267.303545337769
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.76609695596338
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.675208084024972
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor13.8076497168452
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.14763209087713
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor345.678628627045
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor27.0275600658911
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor479.649631056376
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor372.533984092532
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor6.01009876812386
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.35020163901948
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor16.3096656056208
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.2364875645938
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor721.717870011262
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor35.1779130717607
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor679.273564356103
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor114.27363116356
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor2.96394924305992
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.92593469939465
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor17.5264002462959
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.79854800346311
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor452.823670151352
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor31.9498679975136
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor687.341687076563
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor54.3467073647922
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor4.998515477322
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.07732014234555
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor8.97766785287961
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.4888339264398
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor515.033616168892
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.3972356002783
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor891.694997439872
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor4.89958192720258
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor2.14397651447074
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor0.493785026677005
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor4.82211940114262
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor4.82211940114262
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor149.889527080548
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.973863851319
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor318.600724697915
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.34122588446124
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor28.2026557861115
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor31.447768283948
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor31.447768283948
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor31.447768283948
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor27.3603054426977
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor15.7653415798598
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor3.57861721110872
PaDEL2DtopoDiameterTopological diameterTopological descriptor4
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor54.57
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor5.15462874597629
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor36
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor3.78418963391826
RDKit2DTPSATopological polar surface areaMolecular property descriptor44.76
Pybel2DTPSATopological polar surface areaMolecular property descriptor54.57
PaDEL2DTPSATopological polar surface areaMolecular property descriptor112.145662029659
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor6.12656981539855
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor8.76545853150423
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor6.24998047598616
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor5.00777388285689
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor74.299017097513
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 descriptor115.432572788644
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.182665541450397
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.018643223755945
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor20.9244919198999
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.11022302462516E-16
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.22044604925031E-16
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor4.44089209850063E-16
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.84494650060196E-16
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.63677968348475E-16
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.33066907387547E-16
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.38777878078145E-17
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.77555756156289E-17
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor5.55111512312578E-17
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.55618312575245E-17
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.29597460435593E-17
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.16333634234434E-17
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-29.3894404557417
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-28.8349227112937
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-28.2804049668458
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-28.6366537801701
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-28.6974425057524
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-28.5105506248072
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor22.8502619523798
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor9.14348460996501
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor15.5551348677348
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor5.30414921706948
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor2.32073812009397
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.49315099174081
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor1.00673408282104
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.335578027607012
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.410997468263393
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor0.329927983443431
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor4000011.20353474
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor4000011.20353474
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4000011.58091316
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4000010.61030674
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4000011.78033977
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4000061.92676275
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4000018.65433485
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4000010.32873877
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4000018.20697495
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor500001.400441842
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor500001.400441842
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor500001.447614145
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor500001.326288343
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor500001.472542471
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor500007.740845344
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor500002.331791856
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor500001.291092346
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor500002.275871869
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor12.1614461759711
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor12.1614461759711
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.1614462514466
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.1614460573259
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor12.1614462913318
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor12.161456320524
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.1614476661256
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12.1614460010124
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.161447576654
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor21.8977096568032
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor23.6944444444444
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor0.611111111111111
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor22.1335035117009
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor15.2430365334208
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor41.8678445472282
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-45.2704955017824
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-10.5144406551407
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor64
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor9
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor143.674605131633
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor155.351216086488
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor10.1276929409638
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor14.4301406871193
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.80376758588991
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor13.708630944789
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor10.3979707730092
PaDEL2DXLogPXLogPXLogP descriptor-0.69
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor32
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor31.6448688065779
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor28.4498384282285
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor28.4498384282285
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor28.4498384282285
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor24.8432535683018
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor12.3209166713545
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DISCLAIMER

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