ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol Descriptor331.326885999998
PaDEL2DnaAromAtomNumber of aromatic atomsAromatic Atoms Count Descriptor72
PaDEL2DnAromBondNumber of aromatic bondsAromatic Bonds Count Descriptor72
PaDEL2DnAtomNumber of atomsAtom Count Descriptor257
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count Descriptor155
PaDEL2DnHNumber of hydrogen atomsAtom Count Descriptor102
PaDEL2DnCNumber of carbon atomsAtom Count Descriptor111
PaDEL2DnNNumber of nitrogen atomsAtom Count Descriptor6
PaDEL2DnONumber of oxygen atomsAtom Count Descriptor27
PaDEL2DnSNumber of sulphur atomsAtom Count Descriptor9
PaDEL2DnFNumber of fluorine atomsAtom Count Descriptor0.0
PaDEL2DnClNumber of chlorine atomsAtom Count Descriptor0.0
PaDEL2DnBrNumber of bromine atomsAtom Count Descriptor0.0
PaDEL2DnINumber of iodine atomsAtom Count Descriptor0.0
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count Descriptor0.0
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor34911.867530446914
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor37591.23411300005
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor46606.09876500007
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor49068.96992100016
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor51831.35539800011
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor53550.11751300009
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor52369.375530000056
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor50524.17905400032
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor47110.782261000284
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor64216.15175343003
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor78718.96292792485
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor114633.7931402145
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor133872.3846943183
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor146290.03332949468
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor156130.7129023375
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor154513.03588208862
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor141482.3408174979
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor126566.01343496432
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor2028.5569850000052
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor2085.679775999998
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor3649.825679999996
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor4507.456541999966
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor5407.692281999983
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor5873.731295999981
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor6363.660839999978
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor5909.528615999953
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor5290.771703999961
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor547.7149242946001
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor562.5990196200007
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor806.0948885654691
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor987.1046188245783
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor1082.1926586773116
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor1169.460162513328
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor1190.4215973562486
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor1089.2538471706273
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor938.3247436447854
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor40248.02622789125
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor37497.67927314624
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor68910.61694944478
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor89154.0253478566
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor107620.7518489691
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor118191.53088757998
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor130524.6851261091
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor121713.79126964089
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor106460.3372970543
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor692.4444444444442
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor2595.8425925925912
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor1880.5000000000005
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor2382.5462962962947
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor2463.4722222222213
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor2693.1574074074074
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor2439.3518518518495
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor2483.722222222223
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor135.84384253092185
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor140.7911390000002
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor101.53834153594786
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor83.02702186294444
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor73.83383959829075
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor69.18619833720942
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor62.567951648745584
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor64.77458853076965
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor69.7937514977782
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor249.86829476042814
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor294.82757650908184
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor249.74682601353922
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor226.51841741847426
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor208.39036086822603
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor201.71926731568152
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor184.6033881506435
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor181.3876164326896
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor187.50520508883602
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.893217840466946
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.811534741573027
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.951689934640513
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.626830020304512
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.703265358974335
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.588800124030983
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.602940071684561
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.576318738461478
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.838180302222164
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor2.131186475854475
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor2.1071124330337105
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor1.7561980143038542
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor1.6702277814290665
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor1.5415849838708142
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor1.5109304425236796
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor1.4222480255152314
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor1.396479291244394
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor1.390110731325608
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor156.60710594510215
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor140.4407463413717
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor150.1320630706858
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor150.85283476794686
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor153.3059143147708
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor152.70223628886302
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor155.9434708794613
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor156.04332214056524
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor157.7190182178582
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor2.5934248855597164
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor5.65543048495118
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor3.1818950930626064
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor3.3939405930146647
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor3.182780648865919
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor3.2176313111199613
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor3.1273741690408325
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor3.6795884773662566
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAutocorrelation Descriptor3.1353386501004183
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-1.4742284592894135
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor0.012242462713548924
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.04667208113323764
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor-0.4127961693508185
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.42444447719280887
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor1.0676374734866385
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor-0.010364064556569613
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.7931431209616076
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor14425.552346383089
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor3904.1422661109045
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor1955.8382465031336
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-412.2812918476452
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor-2286.419192620124
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor-1567.1407093764847
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-651.208599022315
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor1508.244378317348
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-3610.963377227785
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor13343.881353836046
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor29.507232470352946
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor701.3413597412655
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-222.2109169496657
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-1631.0960066542902
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor-1929.38486044011
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor-1636.6151794334746
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor390.18976042615554
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor-250.72838966531285
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor27.914942941634067
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor4.613111150130979
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor19.520482423307048
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.6057513677272817
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-6.917704101273438
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-1.92858102655656
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.9300922834708572
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.7910446321978932
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-11.072396648260915
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor145.9351799203682
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor-20.304365144425724
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor9.832212445611589
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-11.076506007833622
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor-4.581488697435652
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor-20.60367251597561
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor7.686338772737086
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor-7.668980459363881
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor-8.706687695466439
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor477.39443848788153
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor-73.50855568060986
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor66.46502374696243
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-31.615606992792504
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-16.416568931834078
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor-115.43930195011501
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor38.51853183187913
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-126.52285867704023
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor-57.549601334882
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAutocorrelation Descriptor0.012199761284437425
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.005521454903705669
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor2.6672032055662142E-5
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-7.897137247586741E-5
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor-5.880287312689722E-4
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-5.48377877510089E-4
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor0.0012755525370210736
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor-1.3287262252012324E-5
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.0011750268458690482
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor56.130553876977
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor14.622255678317995
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor4.261085504364125
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-0.6975994785916163
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor-3.257007396894763
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor-2.0247295986776286
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-0.7780270000266606
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor1.9336466388683948
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-5.349575373670793
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor51.921717330101345
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.1105139792897114
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor1.5279768186084215
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-0.375991399238013
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-2.3234985849776213
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor-2.4927452977262403
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor-1.9553347424533747
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor0.5002432825976353
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor-0.37144946617083385
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.10861845502581349
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.017277569850677823
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.04252828414663845
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.0010249600130749267
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.009854279346543359
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.002491706752657054
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.0023059644963809526
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.001014159784869094
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.01640355059001617
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor0.5678411670053237
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor-0.07604631140234354
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.021420942147301936
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-0.018741972940496822
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor-0.006526337175834261
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor-0.026619731932785027
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.009183200445325073
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor-0.009832026229953694
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor-0.012898796585876206
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor1.8575659085131577
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor-0.27531294262400696
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor0.14480397330492903
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.05349510489474197
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-0.023385425828823473
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor-0.149146384948469
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.046019751292567655
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-0.16220879317569262
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor-0.08525866864426963
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.4525871264996873
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor0.0021862749142219865
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.006473189977627424
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor-0.04820001945604367
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.044949885880933176
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor0.10455553246342836
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor-0.0010891411677835176
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.09631556048297162
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.2605043896478561
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor0.07591383319864031
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-0.012428159538930719
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor-0.058025570245275736
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor-0.03607179083098465
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-0.013861024812473532
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor0.03444909243380041
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-0.09530594309465779
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.0021284731124569622
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor0.029428472269013045
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-0.007241505454212586
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-0.04475003340520452
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor-0.048009685077983436
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor-0.03765928484264097
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor0.00963456735102292
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor-0.007154028897181488
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.15906661392460203
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.3915382900312058
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.009436333934517316
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.09072380328187747
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.022939994424197
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.021229951170203383
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.009336901216538901
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.1510199218550643
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor-0.13392180035730059
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.03772347514054244
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-0.03300566078950931
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor-0.011493244158842527
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor-0.04687883422255551
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.016172128719999932
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor-0.01731474715333824
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor-0.022715500980497377
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor-0.14821166848630116
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor0.07795361265045704
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.028798496273847313
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-0.01258928456947283
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor-0.08029130178635195
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.024774222589713124
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-0.08732330434806945
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor-0.04589805845032589
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor1.741002143732129
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor1.100939593985382
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor0.9877941677979597
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.9055726157323292
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor0.7532398318439638
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor0.6506746324830452
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.7924647053311576
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor1.2046789361347687
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.7644499589647173
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor0.6075575117618927
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor0.8323898748778548
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor0.8587693517018484
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.863440157790116
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor0.8474414895619031
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor0.9005755745847397
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor1.0725657604525687
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.9374421259711722
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor0.850027918673752
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor0.9805959155618899
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor1.0131377834931066
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor1.0546750657303814
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor1.0512499746780768
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor1.0312533157725852
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor0.9873602929606076
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.33573123905779584
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.4037761142162912
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.5302038461128498
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.809567387117876
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.6413933196967667
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.6584355474693715
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.6837102785877027
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.0988196432490691
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.7915691586823108
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.42597147503341226
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor0.565587503931116
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor0.5272513586916594
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.5807666480149903
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.5106771389364173
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor0.59223573267444
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor0.6046137622690632
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor1.0488292449570282
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor0.7760698661121583
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor0.887053969319859
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor0.8338142154663165
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.8801174347882138
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.7783252287005036
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor0.8942606769180573
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.8938192701168673
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor0.0
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor1980.9385962710712
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor330.7848750479601
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor487.0472908099816
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor1992.662798681562
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor12.855889023752027
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix Descriptor331.8834873366281
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor14.309065934064733
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor0.06092400179155552
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor3.9305807607455177E-4
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor-43.37098498924844
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor1.1000155609366027E8
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor709687.4586687759
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor286.99807858442085
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix Descriptor1981.1047491362788
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix Descriptor330.80351347204794
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix Descriptor487.0786842070594
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor1992.8404402409215
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor12.85703509832851
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix Descriptor331.902125760716
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix Descriptor14.323087568657002
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor0.06095996384829966
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor3.9329008934386875E-4
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor-43.3618383899762
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor1.1000155576120584E8
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor709687.4565239087
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor286.9980785375757
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor2350.062149990863
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor389.7281489719918
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor565.594380595009
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor2344.113289845219
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor15.123311547388518
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix Descriptor390.8267612606598
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-10.847921442055508
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor0.1018520244529667
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor6.571098351804304E-4
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-35.40563102532144
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor1.1000129281754199E8
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor709685.7601131741
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor286.99804148690276
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor2094.4975471336584
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor350.24774815592673
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor508.34079597716845
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor2101.2159492529076
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor13.55623193066392
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix Descriptor351.3463604445948
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor6.988941801901888
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor0.059666108516907235
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor3.849426355929499E-4
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor-43.69436230293655
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor1.1000156433517781E8
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor709687.5118398569
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor286.9980797457091
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor2420.8362685655065
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor398.46894172819236
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor581.5004714102013
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor2408.1463146740575
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor15.536427836606816
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix Descriptor399.5675540168603
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-27.004971137529992
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor0.11926869685050356
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor7.694754635516359E-4
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-32.95883380470606
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor1.100012305058094E8
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor709685.3581019961
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor286.9980327067139
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor2100.0950804961103
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor350.5961231540789
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor506.0212720010279
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor2103.441965049832
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor13.57059332290213
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix Descriptor351.69473544274695
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor3.4816584283628345
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor0.050908606984270466
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor3.2844262570497077E-4
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor-46.15471074332042
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor1.1000165445370674E8
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor709688.0932497209
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor286.99809244404327
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor3332.606716345503
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor550.6291034459114
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor746.291454534402
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor3319.897995284236
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor21.418696743769264
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix Descriptor551.7277157345791
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor-21.24195624195795
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor0.07482454936334382
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor4.8273902815060526E-4
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor-40.18544334094426
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor1.1000141118337469E8
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor709686.5237637077
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor286.99805816551964
PaDEL2DBCUTw-1lnhigh lowest atom weighted BCUTS BCUTDescriptor11.998999999999958
PaDEL2DBCUTw-1hnlow highest atom weighted BCUTS BCUTDescriptor31.980247225508304
PaDEL2DBCUTc-1lnhigh lowest partial charge weighted BCUTS BCUTDescriptor-0.371751429721965
PaDEL2DBCUTc-1hnlow highest partial charge weighted BCUTS BCUTDescriptor0.3789130991929428
PaDEL2DBCUTp-1lnhigh lowest polarizability weighted BCUTS BCUTDescriptor-0.0010000000000261614
PaDEL2DBCUTp-1hnlow highest polarizability weighted BCUTS BCUTDescriptor13.820100551045908
PaDEL2DnBondsNumber of bonds (excluding bonds with hydrogen)PaDEL Bond Count Descriptor165.0
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count Descriptor267.0
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count Descriptor237.0
PaDEL2DnBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count Descriptor165.0
PaDEL2DnBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count Descriptor63.0
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count Descriptor30.0
PaDEL2DnBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count Descriptor30.0
PaDEL2DnBondsTNumber of triple bondsPaDEL Bond Count Descriptor0.0
PaDEL2DnBondsQNumber of quadruple bondsPaDEL Bond Count Descriptor0.0
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count Descriptor102.0
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol Descriptor190.29311400000063
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types Descriptor75
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types Descriptor18
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types Descriptor18
PaDEL2DSCH-3Simple chain, order 3Chi Chain Descriptor0.0
PaDEL2DSCH-4Simple chain, order 4Chi Chain Descriptor0.0
PaDEL2DSCH-5Simple chain, order 5Chi Chain Descriptor0.0
PaDEL2DSCH-6Simple chain, order 6Chi Chain Descriptor1.2499999999999998
PaDEL2DSCH-7Simple chain, order 7Chi Chain Descriptor1.4502412270803053
PaDEL2DVCH-3Valence chain, order 3Chi Chain Descriptor0.0
PaDEL2DVCH-4Valence chain, order 4Chi Chain Descriptor0.0
PaDEL2DVCH-5Valence chain, order 5Chi Chain Descriptor0.0
PaDEL2DVCH-6Valence chain, order 6Chi Chain Descriptor0.4166666666666668
PaDEL2DVCH-7Valence chain, order 7Chi Chain Descriptor0.4920420102621596
PaDEL2DSC-3Simple cluster, order 3Chi Cluster Descriptor18.480133923626443
PaDEL2DSC-4Simple cluster, order 4Chi Cluster Descriptor2.5980762113533165
PaDEL2DSC-5Simple cluster, order 5Chi Cluster Descriptor4.772490047251832
PaDEL2DSC-6Simple cluster, order 6Chi Cluster Descriptor1.2195787943777125
PaDEL2DVC-3Valence cluster, order 3Chi Cluster Descriptor4.389995680376062
PaDEL2DVC-4Valence cluster, order 4Chi Cluster Descriptor0.0
PaDEL2DVC-5Valence cluster, order 5Chi Cluster Descriptor0.6903703614723661
PaDEL2DVC-6Valence cluster, order 6Chi Cluster Descriptor0.0
PaDEL2DSPC-4Simple path cluster, order 4Chi Path Cluster Descriptor29.453803849636525
PaDEL2DSPC-5Simple path cluster, order 5Chi Path Cluster Descriptor42.588337506781315
PaDEL2DSPC-6Simple path cluster, order 6Chi Path Cluster Descriptor58.55836422952037
PaDEL2DVPC-4Valence path cluster, order 4Chi Path Cluster Descriptor9.594289854789867
PaDEL2DVPC-5Valence path cluster, order 5Chi Path Cluster Descriptor13.115007529829233
PaDEL2DVPC-6Valence path cluster, order 6Chi Path Cluster Descriptor15.21434129760661
PaDEL2DSP-0Simple path, order 0PaDEL Chi Path Descriptor110.92834874382689
PaDEL2DSP-1Simple path, order 1PaDEL Chi Path Descriptor72.2345938118706
PaDEL2DSP-2Simple path, order 2PaDEL Chi Path Descriptor71.54136246770832
PaDEL2DSP-3Simple path, order 3PaDEL Chi Path Descriptor53.45156747404278
PaDEL2DSP-4Simple path, order 4PaDEL Chi Path Descriptor43.819833640069646
PaDEL2DSP-5Simple path, order 5PaDEL Chi Path Descriptor36.763152265484834
PaDEL2DSP-6Simple path, order 6PaDEL Chi Path Descriptor24.388045924185548
PaDEL2DSP-7Simple path, order 7PaDEL Chi Path Descriptor19.52866907952697
PaDEL2DASP-0Average simple path, order 0PaDEL Chi Path Descriptor0.7156667660892058
PaDEL2DASP-1Average simple path, order 1PaDEL Chi Path Descriptor0.43778541704164
PaDEL2DASP-2Average simple path, order 2PaDEL Chi Path Descriptor0.2944088990440672
PaDEL2DASP-3Average simple path, order 3PaDEL Chi Path Descriptor0.17640781344568576
PaDEL2DASP-4Average simple path, order 4PaDEL Chi Path Descriptor0.11322954428958565
PaDEL2DASP-5Average simple path, order 5PaDEL Chi Path Descriptor0.07382159089454786
PaDEL2DASP-6Average simple path, order 6PaDEL Chi Path Descriptor0.045670497985366196
PaDEL2DASP-7Average simple path, order 7PaDEL Chi Path Descriptor0.029997955575310247
PaDEL2DVP-0Valence path, order 0PaDEL Chi Path Descriptor81.94563843628399
PaDEL2DVP-1Valence path, order 1PaDEL Chi Path Descriptor49.8324108700342
PaDEL2DVP-2Valence path, order 2PaDEL Chi Path Descriptor37.28410289242895
PaDEL2DVP-3Valence path, order 3PaDEL Chi Path Descriptor27.915789646563503
PaDEL2DVP-4Valence path, order 4PaDEL Chi Path Descriptor19.827431581316183
PaDEL2DVP-5Valence path, order 5PaDEL Chi Path Descriptor13.939539750634157
PaDEL2DVP-6Valence path, order 6PaDEL Chi Path Descriptor8.146755024572457
PaDEL2DVP-7Valence path, order 7PaDEL Chi Path Descriptor5.531793783988161
PaDEL2DAVP-0Average valence path, order 0PaDEL Chi Path Descriptor0.5286815382986063
PaDEL2DAVP-1Average valence path, order 1PaDEL Chi Path Descriptor0.30201461133354063
PaDEL2DAVP-2Average valence path, order 2PaDEL Chi Path Descriptor0.15343252219106562
PaDEL2DAVP-3Average valence path, order 3PaDEL Chi Path Descriptor0.09213131896555611
PaDEL2DAVP-4Average valence path, order 4PaDEL Chi Path Descriptor0.05123367333673432
PaDEL2DAVP-5Average valence path, order 5PaDEL Chi Path Descriptor0.027991043675972202
PaDEL2DAVP-6Average valence path, order 6PaDEL Chi Path Descriptor0.015256095551633814
PaDEL2DAVP-7Average valence path, order 7PaDEL Chi Path Descriptor0.00849737908446722
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor175.69999470791646
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor261.126365622723
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor252.94509803921673
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor255.8879999999996
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor192.41729700598822
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional Descriptor1914.3940491018045
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor0.6836575669568734
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor1.0160558973646807
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor0.98422217135882
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor0.9956731517509713
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor0.7487054358209658
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional Descriptor7.449004082108189
PaDEL2DCrippenLogPCrippen's LogPCrippen Descriptor15.37798000000003
PaDEL2DCrippenMRCrippen's molar refractivityCrippen Descriptor519.9591000000023
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix Descriptor675.4994868974546
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix Descriptor903.4075180089999
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix Descriptor3759.3758159126983
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix Descriptor24.254037522017434
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix Descriptor676.192634078014
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor1.5882477624740154E-15
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor1.0246759757896874E-17
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor-528.1802478494751
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix Descriptor3.9004856646917425E7
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor251644.23643172532
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor270.9275492491082
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index Descriptor-712482122
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor21.0
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor93.0
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor12.0
PaDEL2DnHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor48.0
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor12.0
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor60.0
PaDEL2DnHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsLiCount of atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssBCount of atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type Descriptor6.0
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor12.0
PaDEL2DntCHCount of atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type Descriptor12.0
PaDEL2DnaaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type Descriptor48.0
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddCCount of atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type Descriptor9.0
PaDEL2DnaasCCount of atom-type E-State: :C:-Electrotopological State Atom Type Descriptor24.0
PaDEL2DnaaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DndNHCount of atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaNCount of atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type Descriptor3.0
PaDEL2DnddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaasNCount of atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type Descriptor18.0
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaOCount of atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type Descriptor9.0
PaDEL2DnsFCount of atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssPCount of atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsSHCount of atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndSCount of atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssSCount of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaSCount of atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DndssSCount of atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type Descriptor9.0
PaDEL2DnssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnSmCount of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndSeCount of atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsBrCount of atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsICount of atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type DescriptorInfinity
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type DescriptorInfinity
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor6.096940310481636
PaDEL2DSHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor25.577640063194462
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type Descriptor6.38778068624396
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor31.6745803736761
PaDEL2DSHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsLiSum of atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssBSum of atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DStCHSum of atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddCSum of atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdNHSum of atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaNSum of atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type DescriptorInfinity
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaOSum of atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSsFSum of atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssPSum of atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsSHSum of atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdSSum of atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssSSum of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaSSum of atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdssSSum of atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSSmSum of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdSeSum of atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsBrSum of atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsISum of atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.5042743824350167
PaDEL2DminHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor0.4967228880434744
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.4612456865775682
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor0.4967228880434744
PaDEL2DminHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddCMinimum atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsFMinimum atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindSMinimum atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssSMinimum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminSmMinimum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsIMinimum atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.5118823359785893
PaDEL2DmaxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor0.5809469157415237
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.6033844277964252
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor0.5809469157415237
PaDEL2DmaxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxsFMaximum atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdSMaximum atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsIMaximum atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type DescriptorInfinity
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type Descriptor1.6017203546263983
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type DescriptorInfinity
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type Descriptor-0.08020296603434474
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type Descriptor1.7976931348623157E308
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor0.0
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type DescriptorInfinity
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor0.0
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type DescriptorInfinity
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom Descriptor77.73322
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.5015
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom Descriptor0.0015
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom Descriptor0.62905
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom Descriptor0.84559
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom Descriptor0.43933
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom Descriptor0.54371
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom Descriptor0.84559
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom Descriptor0.18973
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom Descriptor0.08535
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom Descriptor-0.10438
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom Descriptor0.59308
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.12121
PaDEL2DETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom Descriptor0.15437
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom Descriptor0.24314
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom Descriptor0.09648
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom Descriptor205.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor1.32581
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom Descriptor93.75
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.60484
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom Descriptor111.75
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.72097
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom Descriptor18.0
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom Descriptor0.11613
PaDEL2DETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom Descriptor1.5
PaDEL2DETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom Descriptor0.00968
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom DescriptorInfinity
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom DescriptorInfinity
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom DescriptorInfinity
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom Descriptor32.10068
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom Descriptor0.2071
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom Descriptor72.23437
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom Descriptor40.1337
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom Descriptor0.25893
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom Descriptor5.17963
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom Descriptor0.03342
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom Descriptor6.46963
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom Descriptor0.04174
PaDEL2DFMFComplexity of a moleculeFMFDescriptor0.4085603112840467
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity Descriptor3355.44
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count Descriptor30
PaDEL2DnHBAcc2Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine)PaDEL HBond Acceptor Count Descriptor30
PaDEL2DnHBAcc3Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine)PaDEL HBond Acceptor Count Descriptor30
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count Descriptor33
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio Descriptor0.16216216216216217
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content Descriptor1.7441902744013658
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content Descriptor3.4113654373868916
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content Descriptor4.47918880275728
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content Descriptor5.3051213416930425
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content Descriptor5.652682869056666
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content Descriptor5.746068083064451
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content Descriptor448.256900521151
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content Descriptor876.7209174084311
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content Descriptor1151.151522308621
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content Descriptor1363.4161848151118
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content Descriptor1452.7394973475632
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content Descriptor1476.7394973475639
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.21787060630728627
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.4261210872961057
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.5595052297585338
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.6626742622132133
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.7060889296420801
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.7177538801320688
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content Descriptor6.261434274792514
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content Descriptor4.594259111806988
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content Descriptor3.526435746436599
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content Descriptor2.7005032075008364
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content Descriptor2.3529416801372127
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content Descriptor2.2595564661294283
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.20815270512852976
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.40711438103722036
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.534549056808236
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.63311633742913
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.6745945369014738
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.6857391839047364
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor20.93073562664886
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor36.288104413457
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor44.452967686898646
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor48.271229027996604
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor50.5806379078621
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor51.18800717005665
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor507.2610195517158
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor309.99414877370646
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor196.8169798896893
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor153.60285109174893
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor128.6374639189637
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor124.30280696871026
PaDEL2DKier1First kappa shape index Kappa Shape Indices Descriptor135.0222222222222
PaDEL2DKier2Second kappa shape index Kappa Shape Indices Descriptor61.05075445816187
PaDEL2DKier3Third kappa (κ) shape index Kappa Shape Indices Descriptor38.754544761406834
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain Descriptor4
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System Descriptor25
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain Descriptor2
PaDEL2DMLogPMannhold LogPMannhold Log PDescriptor8.830000000000002
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMc Gowan Volume Descriptor15.798900000000039
PaDEL2DMDEC-11Molecular distance edge between all primary carbonsMDEDescriptor5.582974603281784E-7
PaDEL2DMDEC-12Molecular distance edge between all primary and secondary carbonsMDEDescriptor0.0
PaDEL2DMDEC-13Molecular distance edge between all primary and tertiary carbonsMDEDescriptor0.0
PaDEL2DMDEC-14Molecular distance edge between all primary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-22Molecular distance edge between all secondary carbons MDEDescriptor0.0
PaDEL2DMDEC-23Molecular distance edge between all secondary and tertiary carbonsMDEDescriptor0.0
PaDEL2DMDEC-24Molecular distance edge between all secondary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-33Molecular distance edge between all tertiary carbonsMDEDescriptor0.0
PaDEL2DMDEC-34Molecular distance edge between all tertiary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-44Molecular distance edge between all quaternary carbons MDEDescriptor0.0
PaDEL2DMDEO-11Molecular distance edge between all primary oxygens MDEDescriptor0.0
PaDEL2DMDEO-12Molecular distance edge between all primary and secondary oxygens MDEDescriptor0.0
PaDEL2DMDEO-22Molecular distance edge between all secondary oxygens MDEDescriptor0.0
PaDEL2DMDEN-11Molecular distance edge between all primary nitrogensMDEDescriptor0.0
PaDEL2DMDEN-12Molecular distance edge between all primary and secondary nitrogens MDEDescriptor0.0
PaDEL2DMDEN-13Molecular distance edge between all primary and tertiary niroqens MDEDescriptor0.0
PaDEL2DMDEN-22Molecular distance edge between all secondary nitroqens MDEDescriptor0.0
PaDEL2DMDEN-23Molecular distance edge between all secondary and tertiary nitrogens MDEDescriptor0.0
PaDEL2DMDEN-33Molecular distance edge between all tertiary nitrogensMDEDescriptor5.971607563079746E-7
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFERDescriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFERDescriptor7.748
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFERDescriptor7.9
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFERDescriptor19.492
PaDEL2DMLFER_EExcessive molar refractionMLFERDescriptor14.129
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFERDescriptor73.279
PaDEL2DMPC2Molecular path count of order 2Path Count Descriptor243.0
PaDEL2DMPC3Molecular path count of order 3Path Count Descriptor303.0
PaDEL2DMPC4Molecular path count of order 4Path Count Descriptor387.0
PaDEL2DMPC5Molecular path count of order 5Path Count Descriptor498.0
PaDEL2DMPC6Molecular path count of order 6Path Count Descriptor534.0
PaDEL2DMPC7Molecular path count of order 7Path Count Descriptor651.0
PaDEL2DMPC8Molecular path count of order 8Path Count Descriptor723.0
PaDEL2DMPC9Molecular path count of order 9Path Count Descriptor828.0
PaDEL2DMPC10Molecular path count of order 10Path Count Descriptor930.0
PaDEL2DTPCTotal path count (up to order 10)Path Count Descriptor5417.0
PaDEL2DpiPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count Descriptor5.44673737166631
PaDEL2DpiPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count Descriptor6.124683390894205
PaDEL2DpiPC3Conventional bond order ID number of order 3 (ln(1+x)Path Count Descriptor6.61136876590021
PaDEL2DpiPC4Conventional bond order ID number of order 4 (ln(1+x)Path Count Descriptor7.168965031102803
PaDEL2DpiPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count Descriptor7.743161282115828
PaDEL2DpiPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count Descriptor8.033820594431548
PaDEL2DpiPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count Descriptor8.52314419899301
PaDEL2DpiPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count Descriptor8.859860484700361
PaDEL2DpiPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count Descriptor9.320407606135868
PaDEL2DpiPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count Descriptor9.7191777705317
PaDEL2DTpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count Descriptor10.78179989924792
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count Descriptor8.886041628207495
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number Descriptor0.999000000999
PaDEL2DnRingNumber of ringsRing Count Descriptor15.0
PaDEL2Dn3RingNumber of 3-membered ringsRing Count Descriptor0.0
PaDEL2Dn4RingNumber of 4-membered ringsRing Count Descriptor0.0
PaDEL2Dn5RingNumber of 5-membered ringsRing Count Descriptor0.0
PaDEL2Dn6RingNumber of 6-membered ringsRing Count Descriptor15.0
PaDEL2Dn7RingNumber of 7-membered ringsRing Count Descriptor0.0
PaDEL2Dn8RingNumber of 8-membered ringsRing Count Descriptor0.0
PaDEL2Dn9RingNumber of 9-membered ringsRing Count Descriptor0.0
PaDEL2Dn10RingNumber of 10-membered ringsRing Count Descriptor0.0
PaDEL2Dn11RingNumber of 11-membered ringsRing Count Descriptor0.0
PaDEL2Dn12RingNumber of 12-membered ringsRing Count Descriptor0.0
PaDEL2DnG12RingNumber of >12-membered ringsRing Count Descriptor0.0
PaDEL2DnFRingNumber of fused ringsRing Count Descriptor0.0
PaDEL2DnF4RingNumber of 4-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF5RingNumber of 5-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF7RingNumber of 7-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF8RingNumber of 8-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF10RingNumber of 10-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF11RingNumber of 11-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF12RingNumber of 12-membered fused ringsRing Count Descriptor0.0
PaDEL2DnFG12RingNumber of >12-membered fused ringsRing Count Descriptor0.0
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count Descriptor15.0
PaDEL2DnT4RingNumber of 4-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count Descriptor15.0
PaDEL2DnT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT11RingNumber of 11-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT12RingNumber of 12-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn3HeteroRingNumber of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn4HeteroRingNumber of 4-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn7HeteroRingNumber of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn8HeteroRingNumber of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn9HeteroRingNumber of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn10HeteroRingNumber of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn11HeteroRingNumber of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn12HeteroRingNumber of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnG12HeteroRingNumber of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnFHeteroRingNumber of fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF4HeteroRingNumber of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF5HeteroRingNumber of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF6HeteroRingNumber of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF7HeteroRingNumber of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF8HeteroRingNumber of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF11HeteroRingNumber of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF12HeteroRingNumber of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnFG12HeteroRingNumber of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnTHeteroRingNumber of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT4HeteroRingNumber of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT7HeteroRingNumber of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT8HeteroRingNumber of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT11HeteroRingNumber of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT12HeteroRingNumber of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnTG12HeteroRingNumber of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count Descriptor36.0
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count Descriptor0.21818181818181817
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor51.0
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor0.3090909090909091
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five Descriptor3
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological Descriptor999999.0
PaDEL2DtopoDiameterTopological diameter (maximum atom eccentricity)Topological Descriptor9.99999999E8
PaDEL2DtopoShapePetitjean topological shape index Topological Descriptor999.000999000999
PaDEL2DGGI1Topological charge index of order 1Topological Charge Descriptor42.0
PaDEL2DGGI2Topological charge index of order 2Topological Charge Descriptor20.66666666666666
PaDEL2DGGI3Topological charge index of order 3Topological Charge Descriptor13.5
PaDEL2DGGI4Topological charge index of order 4Topological Charge Descriptor9.853333333333255
PaDEL2DGGI5Topological charge index of order 5Topological Charge Descriptor6.937500000000021
PaDEL2DGGI6Topological charge index of order 6Topological Charge Descriptor4.858775510204073
PaDEL2DGGI7Topological charge index of order 7Topological Charge Descriptor4.572916666666668
PaDEL2DGGI8Topological charge index of order 8Topological Charge Descriptor2.6349206349206384
PaDEL2DGGI9Topological charge index of order 9Topological Charge Descriptor1.8862499999999898
PaDEL2DGGI10Topological charge index of order 10Topological Charge Descriptor1.7337006427915587
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge Descriptor0.2545454545454545
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge Descriptor0.08504801097393687
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge Descriptor0.05232558139534884
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge Descriptor0.036903870162296834
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge Descriptor0.024865591397849537
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge Descriptor0.018832463217845246
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge Descriptor0.018589092140921415
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge Descriptor0.01140658283515428
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge Descriptor0.008496621621621575
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge Descriptor0.007705336190184705
PaDEL2DJGTGlobal topological charge indexTopological Charge Descriptor0.5642128230412579
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix Descriptor1.0494389614130585E11
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix Descriptor1.5594389564795288E11
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix Descriptor2.0988779228261163E11
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix Descriptor1.3541147889200747E9
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix Descriptor709.782712893384
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor2.7797181873998045E-15
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor1.793366572516003E-17
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor-519.5046160786751
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor3778.4298546304735
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor24.37696680406757
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor127.67448920915662
PaDEL2DTopoPSATopological polar surface areaTPSADescriptor608.9699999999999
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdj Ma Descriptor8.276124405274238
PaDEL2DMWC2Molecular walk count of order 2 (ln(1+x)Walk Count Descriptor6.705639094860003
PaDEL2DMWC3Molecular walk count of order 3 (ln(1+x)Walk Count Descriptor7.554334823725748
PaDEL2DMWC4Molecular walk count of order 4 (ln(1+x)Walk Count Descriptor8.45765547870004
PaDEL2DMWC5Molecular walk count of order 5 (ln(1+x)Walk Count Descriptor9.32607687045878
PaDEL2DMWC6Molecular walk count of order 6 (ln(1+x)Walk Count Descriptor10.226910733640675
PaDEL2DMWC7Molecular walk count of order 7 (ln(1+x)Walk Count Descriptor11.103678213566603
PaDEL2DMWC8Molecular walk count of order 8 (ln(1+x)Walk Count Descriptor12.003105426185657
PaDEL2DMWC9Molecular walk count of order 9 (ln(1+x)Walk Count Descriptor12.884737968360431
PaDEL2DMWC10Molecular walk count of order 10 (ln(1+x)Walk Count Descriptor13.783711277725288
PaDEL2DTWCTotal walk count (up to order 10)Walk Count Descriptor412.04584988722314
PaDEL2DSRW2Self-returning walk count of order 2 (ln(1+x)Walk Count Descriptor5.802118375377063
PaDEL2DSRW3Self-returning walk count of order 3 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW4Self-returning walk count of order 4 (ln(1+x)Walk Count Descriptor7.172424577124845
PaDEL2DSRW5Self-returning walk count of order 5 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW6Self-returning walk count of order 6 (ln(1+x)Walk Count Descriptor8.723394022000136
PaDEL2DSRW7Self-returning walk count of order 7 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW8Self-returning walk count of order 8 (ln(1+x)Walk Count Descriptor10.350702224838756
PaDEL2DSRW9Self-returning walk count of order 9 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW10Self-returning walk count of order 10 (ln(1+x)Walk Count Descriptor12.017879886912382
PaDEL2DTSRWTotal self-return walk count (up to order 10) (ln(1+x))Walk Count Descriptor12.230277334226992
PaDEL2DMWMolecular weightPaDEL Weight Descriptor2292.391008263979
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight Descriptor8.919809370676962
PaDEL2DWTPT-1Molecular IDPaDEL Weighted Path Descriptor311.31219671446337
PaDEL2DWTPT-2Molecular ID / number of atomsPaDEL Weighted Path Descriptor2.0084657852546024
PaDEL2DWTPT-3Sum of path lengths starting from heteroatomsPaDEL Weighted Path Descriptor116.32655524007328
PaDEL2DWTPT-4Sum of path lengths starting from oxygensPaDEL Weighted Path Descriptor64.37100857585304
PaDEL2DWTPT-5Sum of path lengths starting from nitrogensPaDEL Weighted Path Descriptor20.541540946984217
PaDEL2DWPATHWeiner path number Wiener Numbers Descriptor8.11000002573E12
PaDEL2DWPOLWeiner polarity number Wiener Numbers Descriptor258.0
PaDEL2DXLogPXLogPXLog PDescriptor16.28399999999999
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index Descriptor816.0
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DISCLAIMER

TICToK is a database of tattoo ink chemicals compiled from different regulatory resources. The authors are not liable for any inaccuracies or omissions of any chemicals in this resource. Importantly, our sole goal to build this resource on tattoo ink chemicals is to enable future basic research on this topic, and it does not necessarily reflect the views or objectives of our employers or funders.