ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DnAcid"Number of acidic groups. The list of acidic groups is defined by these SMARTS ""$([O;H1]-[C,S,P]=O)"", ""$([*;-;!$(*~[*;+])])"", ""$([NH](S(=O)=O)C(F)(F)F)"", and ""$(n1nnnc1)"" originally presented in JOELib"Acidic Group Count Descriptor2
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol Descriptor63.564687999999975
PaDEL2DnaAromAtomNumber of aromatic atomsAromatic Atoms Count Descriptor16
PaDEL2DnAromBondNumber of aromatic bondsAromatic Bonds Count Descriptor17
PaDEL2DnAtomNumber of atomsAtom Count Descriptor47
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count Descriptor31
PaDEL2DnHNumber of hydrogen atomsAtom Count Descriptor16
PaDEL2DnCNumber of carbon atomsAtom Count Descriptor18
PaDEL2DnNNumber of nitrogen atomsAtom Count Descriptor2
PaDEL2DnONumber of oxygen atomsAtom Count Descriptor8
PaDEL2DnSNumber of sulphur atomsAtom Count Descriptor2
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 Descriptor7836.837933223298
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor7759.404427999999
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor9662.279684999992
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor10432.790527000001
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor10140.765183999996
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor8762.116415999984
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor7872.889923000002
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor7816.998038000007
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor7294.021232000003
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor12212.85446759041
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor14316.059045356444
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor20773.741458520635
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor23782.354611931078
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor23032.708645661776
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor19988.4958414484
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor17955.555970489317
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor18024.52351020697
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor17462.472767801297
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor390.8672059999997
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor395.58585599999986
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor651.1557880000007
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor776.4133499999997
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor906.9486919999997
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor905.04276
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor717.6492740000001
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor707.0941540000006
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor708.1701980000005
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor127.93963847758388
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor98.82339998799998
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor139.97450236709398
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor164.87211873569797
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor160.05005612509402
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor138.81348779388605
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor123.7250722873389
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor122.86926103739592
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor125.74396833158382
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor7397.5602869980075
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor6906.843506780149
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor11714.013040822003
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor14289.46270665989
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor17294.081731277784
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor17960.918844104206
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor13970.55456382291
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor13355.544424927251
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor14018.077414546007
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor158.43209876543204
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor525.354938271605
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor434.7191358024692
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor509.09413580246917
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor509.1882716049384
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor394.5586419753087
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor431.4012345679014
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor424.33333333333337
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor166.7412326217723
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor161.65425891666663
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor123.87538057692298
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor109.81884765263159
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor92.18877439999997
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor80.38638913761453
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor90.49298762068969
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor91.96468280000008
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor81.95529474157307
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor259.84796739554065
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor298.2512301115926
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor266.3300186989825
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor250.3405748624324
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor209.38826041510706
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor183.38069579310456
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor206.38570081022203
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor212.05321776714084
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor196.20755918877862
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.316323531914888
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.241371999999997
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.348151128205137
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.172772105263155
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.244988109090906
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.303144587155964
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.248842229885058
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.318754752941183
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.956968516853938
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor2.7221199676081675
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor2.058820833083333
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor1.7945449021422304
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor1.7354959866915576
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor1.4550005102281274
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor1.2735182366411564
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor1.422127267670562
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor1.4455207180870109
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor1.4128535767593686
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor157.39489972336187
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor143.89257305791978
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor150.17965436951286
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor150.41539691220936
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor157.21892482979803
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor164.77907196425878
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor160.58108694049324
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor157.12405205796767
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor157.50648780388772
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation DescriptorInfinity
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor3.3006687242798343
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor6.735319721430833
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor4.575990903183887
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor4.628128507295174
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor4.671452033072829
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor4.5351568043138935
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor5.07530864197531
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor4.767790262172285
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAutocorrelation Descriptor1.1088179051225378
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.6006452410975487
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor0.04861292404579823
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor0.03377712702481006
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.048136606385604276
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.039598057801266726
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor-0.27787325468137497
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.20636314261584054
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor0.355524985813077
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor2946.273721850571
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor582.1237162303499
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor227.38120008819857
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-767.01368522801
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor-1244.4808218948879
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor-204.31306104818486
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-453.37030021460924
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor-327.3368158706907
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor788.0419030573566
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor2273.980271640983
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor94.15597875432566
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor451.9174634771422
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-700.3624237343436
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-1176.1780433922636
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor222.13095791597954
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor286.1669067403552
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-557.9678665525274
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor303.057758294284
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.980271872340419
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.20378566229062875
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor3.2169399565414234
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-1.4046888483476685
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-2.6991795310095053
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-2.276681193300131
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-1.762158827523764
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.21720908193752736
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor3.056731475780899
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor46.29826887295968
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor-4.176155254114369
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor1.7641308357165228
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-5.299609049322586
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor-7.647386945183335
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor6.928157398238771
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.8689750731108529
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor0.5672390634109059
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor3.5547836683645477
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor116.70315154644683
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor-2.873867123276589
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor4.3464023291746265
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-35.532418352666014
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-49.09837579408945
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor22.162233563959877
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor20.00307922194814
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor11.604408250022422
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor16.97153432294918
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 Descriptor0.023591870321756123
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.012513442522865598
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor6.232426159717722E-4
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor3.5554870552431645E-4
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor4.3760551259640253E-4
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-3.6328493395657545E-4
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor-0.0031939454561077585
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.002427801677833418
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor0.003994662761944686
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor62.68667493299087
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor12.127577421465624
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor2.9151435908743406
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-8.073828265558
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor-11.313462017226254
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor-1.8744317527356409
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-5.211152876029991
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor-3.8510213631845964
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor8.85440340513884
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor48.38255897108475
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor1.9615828907151178
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor5.793813634322335
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-7.37223603930888
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-10.692527667202397
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor2.0378986964768764
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor3.2892747901190256
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-6.56432784179444
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor3.4051433516211684
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.16979301856043444
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.004245534631054765
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.041242819955659274
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.014786198403659669
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.024537995736450047
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.020886983424771844
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.020254699166939817
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.0025554009639709102
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.03434529748068426
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor0.9850695504885039
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor-0.08700323446071602
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.02261706199636568
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-0.05578535841392196
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor-0.06952169950166669
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.06356107704806212
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.009988219231159228
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor0.006673400746010658
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor0.03994138953218593
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor2.483045777583975
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor-0.05987223173492894
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor0.055723106784290086
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.37402545634385276
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-0.4463488708553586
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.20332324370605392
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.22992045082699014
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor0.13652245000026378
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.19069139688706943
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-0.5304133310416622
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor0.02641768573121673
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor0.015070814677903428
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.018548996185048044
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.015398733928337962
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor-0.13538330842562926
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.102908402119968
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor0.16932369953987322
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.19346340246040228
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor0.046503401145307086
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-0.12879656281320623
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor-0.1804763457197214
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor-0.02990159798297359
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-0.08313015296473246
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor-0.06143285422781091
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor0.14124857339464542
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.04054318193230404
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor0.11975004541998156
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-0.15237383462323287
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-0.22099963074695278
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor0.04212052317643641
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor0.06798472135557818
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-0.1356754992169292
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor0.0703795628845554
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.02500417665608349
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.24290056390616388
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.08708366532983697
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.1445171064422548
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.12301438305213673
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.11929052995621585
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.015050094436370282
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.20227744209906803
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor-0.08832192043452203
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.02295986307276445
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-0.05663088295263777
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor-0.07057542228078242
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.06452445618336458
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.010139608138538026
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor0.006774547789748719
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor0.04054677105020521
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor-0.024112415596777736
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor0.022441433535916985
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.15063172001113195
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-0.17975861536055124
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.08188461346205594
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.09259613854187768
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor0.05498184980427598
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.07679737466323065
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 Descriptor1.518794082806519
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor0.8868018027889369
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor0.8706349804124537
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.8772149294354142
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor0.9792222920583655
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor1.2380251571374474
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.8858528159169875
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor0.7462621583279038
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.7571281345844816
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor0.6578079600277352
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor0.8604498831001506
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor1.0061279539603731
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.8283141419461721
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor0.95379191435165
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor0.7218061155465655
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor0.6416278753378114
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.8273455797890356
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor0.721778992003955
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor1.0110838926395491
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor1.1135524727893025
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor0.8725541421677839
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor0.8555804624163508
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor1.0003376308123715
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor0.9348449224901753
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.5746523309848598
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.5063573616159672
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.7253173177640296
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.8857280957544538
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.968283273333645
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.889790906678108
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.8201347315116353
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.4628581459109297
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.4707378370556003
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.2781970825407063
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor0.3617550746517718
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor0.39540792078879033
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.24374494258926452
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.325688966722531
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor0.27078986966605667
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor0.2691578680295274
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor0.7164456730252073
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor0.612768520453518
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor0.8151880299816907
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor0.8615003187386513
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.5989317725318779
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.5980860596321484
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor0.5639837982271155
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.5241343321240332
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 Descriptor217.0972142584709
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor109.11551546458655
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor168.18285148599279
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor220.11998986995616
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor7.100644834514718
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix Descriptor109.11551546458655
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor4.074175824175839
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor0.03022677350112765
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor9.750572097137953E-4
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor-10.846984343476775
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor360.36638782529764
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor11.624722187912827
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor18.250075899363082
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix Descriptor217.15111363021728
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix Descriptor109.1310198917854
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix Descriptor168.2105600170966
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor220.18168723630183
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor7.102635072138767
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix Descriptor109.1310198917854
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix Descriptor4.084686164722626
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor0.030318716735377088
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor9.780231204960352E-4
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor-10.83756913371773
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor360.7708881618095
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor11.637770585864823
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor18.253553603862496
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor305.11904255650904
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor150.6961307733431
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor231.17299603220522
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor303.52027788647956
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor9.790976706015467
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix Descriptor150.6961307733431
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-3.3041136513943457
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor0.10023081924719868
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor0.0032332522337806023
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-7.130866636949302
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor248.32594045714927
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor8.010514208295138
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor17.095700693821023
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor241.50290964774499
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor121.65600294699068
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor183.2873878350254
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor243.19529000712743
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor7.845009355068624
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix Descriptor121.65600294699068
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor1.809096246236379
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor0.024618186733530723
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor7.941350559203459E-4
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor-11.483236414345047
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor369.63553261699747
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor11.923726858612822
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor18.328804166856656
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor335.2863554305359
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor162.84275088841093
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor252.09306050173632
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor332.18335596832594
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor10.715592128010512
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix Descriptor162.84275088841093
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-8.092030124302283
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor0.1466725835168947
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor0.004731373661835313
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-5.950612748112154
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor228.08190520245634
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor7.3574808129824625
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor16.832084873148066
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor245.6694126205623
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor123.22500273256493
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor182.72539789211373
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor246.3996446364481
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor7.948375633433809
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix Descriptor123.22500273256493
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor0.7805928445675505
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor0.016320766638851625
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor5.264763431887621E-4
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor-12.757482560901934
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor338.18218230107414
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor10.90910265487336
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor18.0531127286114
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor437.6169567915514
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor215.87947645603083
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor304.8743012480301
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor436.6957482767059
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor14.08695962182922
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix Descriptor215.87947645603083
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor-2.1746031746031633
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor0.09950628865689809
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor0.003209880279254777
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor-7.153356746121985
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor548.9787428722053
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor17.70899170555501
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor19.554985135215148
PaDEL2DnBondsNumber of bonds (excluding bonds with hydrogen)PaDEL Bond Count Descriptor32.0
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count Descriptor48.0
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count Descriptor43.0
PaDEL2DnBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count Descriptor26.0
PaDEL2DnBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count Descriptor10.0
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count Descriptor5.0
PaDEL2DnBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count Descriptor5.0
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 Descriptor22.0
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol Descriptor33.679311999999996
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types Descriptor13
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types Descriptor3
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types Descriptor1
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor33.211015265621825
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor48.852148579752416
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor47.63529411764701
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor48.27600000000003
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor37.092627544910194
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional Descriptor350.28675209580837
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor0.7066173460770601
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor1.039407416590477
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor1.013516896120149
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor1.0271489361702135
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor0.789204841381068
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional Descriptor7.452909619059753
PaDEL2DCrippenLogPCrippen's LogPCrippen Descriptor5.157900000000002
PaDEL2DCrippenMRCrippen's molar refractivityCrippen Descriptor110.68840000000004
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix Descriptor315.8094149690455
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix Descriptor458.47418469983154
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix Descriptor631.618829938091
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix Descriptor20.374800965744868
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix Descriptor315.8094149690455
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor0.21212695000887238
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor0.006842804838995883
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor-4.806768124479076
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix Descriptor246.54018008819617
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor7.952909035103102
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor17.07332744601502
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index Descriptor-424509504
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor3.0
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 Descriptor8.0
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor16.0
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor4.0
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 Descriptor1.0
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 Descriptor1.0
PaDEL2DnHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor4.0
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 Descriptor4.0
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type Descriptor3.0
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 Descriptor0.0
PaDEL2DnHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor7.0
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 Descriptor0.0
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 Descriptor7.0
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 Descriptor2.0
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DntCHCount of atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type Descriptor7.0
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 Descriptor0.0
PaDEL2DnaasCCount of atom-type E-State: :C:-Electrotopological State Atom Type Descriptor7.0
PaDEL2DnaaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type Descriptor2.0
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 Descriptor2.0
PaDEL2DnaaNCount of atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
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 Descriptor3.0
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type Descriptor4.0
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type Descriptor1.0
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 Descriptor0.0
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 Descriptor2.0
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 Descriptor1.52731867402618
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 DescriptorInfinity
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 DescriptorInfinity
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 DescriptorInfinity
PaDEL2DSHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type DescriptorInfinity
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 DescriptorInfinity
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type Descriptor1.52731867402618
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 Descriptor0.0
PaDEL2DSHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor4.45337632754987
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 Descriptor0.0
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 Descriptor4.45337632754987
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 Descriptor0.0
PaDEL2DStCHSum of atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
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 Descriptor0.0
PaDEL2DSaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DSaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type DescriptorInfinity
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 DescriptorInfinity
PaDEL2DSaaNSum of atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
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 DescriptorInfinity
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type DescriptorInfinity
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type DescriptorInfinity
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 Descriptor0.0
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 Descriptor0.4758411795205885
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 Descriptor0.4758411795205885
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 Descriptor0.0
PaDEL2DminHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor0.6005674167333972
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 Descriptor0.0
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 Descriptor0.6005674167333972
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 Descriptor0.5335342853881242
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 DescriptorInfinity
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 DescriptorInfinity
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 DescriptorInfinity
PaDEL2DmaxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type DescriptorInfinity
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 DescriptorInfinity
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.5335342853881242
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 Descriptor0.0
PaDEL2DmaxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor0.6819672366922449
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 Descriptor0.0
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 Descriptor0.6819672366922449
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 Descriptor0.0
PaDEL2DmaxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
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 Descriptor0.0
PaDEL2DmaxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type DescriptorInfinity
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 DescriptorInfinity
PaDEL2DmaxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
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 DescriptorInfinity
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type DescriptorInfinity
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type DescriptorInfinity
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 Descriptor0.0
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 Descriptor1.4204994995682585
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type DescriptorInfinity
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type Descriptor0.037037028529039125
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type Descriptor1.7976931348623157E308
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type DescriptorInfinity
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 DescriptorInfinity
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
PaDEL2DDELSSum of all atoms intrinsic state differences (measure of total charge transfer in 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 DescriptorInfinity
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
PaDEL2DDELS2Sum of all atoms intrinsic state differences (measure of total charge transfer in 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 Descriptor15.79997
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.50968
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom Descriptor0.00968
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 Descriptor0.69149
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom Descriptor0.89355
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom Descriptor0.43626
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom Descriptor0.59206
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom Descriptor0.84118
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom Descriptor0.25523
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom Descriptor0.09943
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom Descriptor-0.1558
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom Descriptor0.05237
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom Descriptor0.5704
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.14389
PaDEL2DETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom Descriptor0.21097
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom Descriptor0.28481
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom Descriptor0.10549
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom Descriptor42.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor1.37903
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom Descriptor18.75
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 Descriptor24.0
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.77419
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom Descriptor5.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom Descriptor0.16935
PaDEL2DETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom Descriptor2.0
PaDEL2DETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom Descriptor0.06452
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 Descriptor5.58621
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom Descriptor0.1802
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom Descriptor13.913
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom Descriptor8.32679
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom Descriptor0.26861
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom Descriptor1.501
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom Descriptor0.04842
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom Descriptor1.759
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom Descriptor0.05674
PaDEL2DFMFComplexity of a moleculeFMFDescriptor0.3829787234042553
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity Descriptor94.13
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count Descriptor8
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 Descriptor10
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 Descriptor10
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count Descriptor10
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count Descriptor3
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count Descriptor3
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio Descriptor0.1111111111111111
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content Descriptor2.000149489423135
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content Descriptor3.7009245906781794
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content Descriptor4.432975057839174
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content Descriptor4.893644939847754
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content Descriptor5.0638577058052014
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content Descriptor5.148964088783925
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content Descriptor94.00702600288734
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content Descriptor173.94345576187442
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content Descriptor208.3498277184412
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content Descriptor230.00131217284445
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content Descriptor238.00131217284448
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content Descriptor242.0013121728445
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.3600895660925534
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.6662823639161698
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.7980743806988153
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.8810093907076021
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.9116530207768264
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.9269748358114386
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content Descriptor3.5544393622545027
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content Descriptor1.8536642609994582
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content Descriptor1.1216137938384634
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.6609439118298832
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.49073114587243616
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.4056247628937122
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.3365830218211562
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.6227876410487456
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.7459763125283458
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.8234973487150774
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.852140571344911
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.8664621826598278
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor25.951191757233758
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor40.1472714981532
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor46.884318481767316
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor49.04921355932277
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor51.3040000917483
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor51.857524561195106
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor104.02005515685214
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor58.101858829650446
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor42.149386288891705
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor37.087345977046084
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor31.944906801635952
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor30.886093101136236
PaDEL2DKier1First kappa shape index Kappa Shape Indices Descriptor27.24609375
PaDEL2DKier2Second kappa shape index Kappa Shape Indices Descriptor10.508121615993335
PaDEL2DKier3Third kappa (κ) shape index Kappa Shape Indices Descriptor6.320881483472185
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain Descriptor3
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System Descriptor28
PaDEL2DMLogPMannhold LogPMannhold Log PDescriptor2.01
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMc Gowan Volume Descriptor2.9282000000000004
PaDEL2DMDEC-11Molecular distance edge between all primary carbonsMDEDescriptor0.16666666666666669
PaDEL2DMDEC-12Molecular distance edge between all primary and secondary carbonsMDEDescriptor2.2206220236914462
PaDEL2DMDEC-13Molecular distance edge between all primary and tertiary carbonsMDEDescriptor3.778929380883609
PaDEL2DMDEC-14Molecular distance edge between all primary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-22Molecular distance edge between all secondary carbons MDEDescriptor5.101640860713656
PaDEL2DMDEC-23Molecular distance edge between all secondary and tertiary carbonsMDEDescriptor18.391457756495427
PaDEL2DMDEC-24Molecular distance edge between all secondary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-33Molecular distance edge between all tertiary carbonsMDEDescriptor9.986975948950034
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 MDEDescriptor2.972644650611585
PaDEL2DMDEO-12Molecular distance edge between all primary and secondary oxygens MDEDescriptor0.9516999018336925
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 MDEDescriptor1.0
PaDEL2DMDEN-23Molecular distance edge between all secondary and tertiary nitrogens MDEDescriptor0.0
PaDEL2DMDEN-33Molecular distance edge between all tertiary nitrogensMDEDescriptor0.0
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFERDescriptor0.546
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFERDescriptor2.77
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFERDescriptor2.7460000000000004
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFERDescriptor4.882
PaDEL2DMLFER_EExcessive molar refractionMLFERDescriptor3.3869999999999996
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFERDescriptor14.952
PaDEL2DMPC2Molecular path count of order 2Path Count Descriptor49.0
PaDEL2DMPC3Molecular path count of order 3Path Count Descriptor61.0
PaDEL2DMPC4Molecular path count of order 4Path Count Descriptor77.0
PaDEL2DMPC5Molecular path count of order 5Path Count Descriptor98.0
PaDEL2DMPC6Molecular path count of order 6Path Count Descriptor111.0
PaDEL2DMPC7Molecular path count of order 7Path Count Descriptor122.0
PaDEL2DMPC8Molecular path count of order 8Path Count Descriptor126.0
PaDEL2DMPC9Molecular path count of order 9Path Count Descriptor130.0
PaDEL2DMPC10Molecular path count of order 10Path Count Descriptor144.0
PaDEL2DTPCTotal path count (up to order 10)Path Count Descriptor981.0
PaDEL2DpiPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count Descriptor3.839452312593311
PaDEL2DpiPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count Descriptor4.584967478670572
PaDEL2DpiPC3Conventional bond order ID number of order 3 (ln(1+x)Path Count Descriptor5.119489699008338
PaDEL2DpiPC4Conventional bond order ID number of order 4 (ln(1+x)Path Count Descriptor5.726847747587197
PaDEL2DpiPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count Descriptor6.342121418721152
PaDEL2DpiPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count Descriptor6.760342266676371
PaDEL2DpiPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count Descriptor7.228388451573604
PaDEL2DpiPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count Descriptor7.579000285990354
PaDEL2DpiPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count Descriptor7.9688292925706445
PaDEL2DpiPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count Descriptor8.340696978064328
PaDEL2DTpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count Descriptor9.432430712608683
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count Descriptor12.727667478975535
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number Descriptor0.999000000999
PaDEL2DnRingNumber of ringsRing Count Descriptor3.0
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 Descriptor3.0
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 Descriptor1.0
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 Descriptor1.0
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 Descriptor4.0
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 Descriptor3.0
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 Descriptor1.0
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 Descriptor5.0
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count Descriptor0.15625
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor10.0
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor0.3125
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 Descriptor9.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge Descriptor5.111111111111105
PaDEL2DGGI3Topological charge index of order 3Topological Charge Descriptor2.9375
PaDEL2DGGI4Topological charge index of order 4Topological Charge Descriptor2.342222222222223
PaDEL2DGGI5Topological charge index of order 5Topological Charge Descriptor1.5416666666666652
PaDEL2DGGI6Topological charge index of order 6Topological Charge Descriptor0.7746938775510209
PaDEL2DGGI7Topological charge index of order 7Topological Charge Descriptor0.6510416666666665
PaDEL2DGGI8Topological charge index of order 8Topological Charge Descriptor0.40211640211640204
PaDEL2DGGI9Topological charge index of order 9Topological Charge Descriptor0.4393750000000003
PaDEL2DGGI10Topological charge index of order 10Topological Charge Descriptor0.3016018773594531
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge Descriptor0.296875
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge Descriptor0.10430839002267563
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge Descriptor0.056490384615384616
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge Descriptor0.04879629629629631
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge Descriptor0.03854166666666663
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge Descriptor0.02038668098818476
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge Descriptor0.017595720720720718
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge Descriptor0.011489040060468629
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge Descriptor0.016273148148148158
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge Descriptor0.011170439902201967
PaDEL2DJGTGlobal topological charge indexTopological Charge Descriptor0.6530711834272243
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix Descriptor5.477225654907773E9
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix Descriptor1.0954451139148878E10
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix Descriptor1.0954451309815546E10
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix Descriptor3.53369397090824E8
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 Descriptor3.1658765293427367
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor0.10212504933363667
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor3.572532881437912
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor247.87093575250756
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor7.995836637177663
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor17.090015390074203
PaDEL2DTopoPSATopological polar surface areaTPSADescriptor179.68
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdj Ma Descriptor5.954196310386876
PaDEL2DMWC2Molecular walk count of order 2 (ln(1+x)Walk Count Descriptor5.093750200806762
PaDEL2DMWC3Molecular walk count of order 3 (ln(1+x)Walk Count Descriptor5.948034989180646
PaDEL2DMWC4Molecular walk count of order 4 (ln(1+x)Walk Count Descriptor6.863803391452954
PaDEL2DMWC5Molecular walk count of order 5 (ln(1+x)Walk Count Descriptor7.739359202689098
PaDEL2DMWC6Molecular walk count of order 6 (ln(1+x)Walk Count Descriptor8.651898894268529
PaDEL2DMWC7Molecular walk count of order 7 (ln(1+x)Walk Count Descriptor9.534812320874815
PaDEL2DMWC8Molecular walk count of order 8 (ln(1+x)Walk Count Descriptor10.445143015094558
PaDEL2DMWC9Molecular walk count of order 9 (ln(1+x)Walk Count Descriptor11.331655355212051
PaDEL2DMWC10Molecular walk count of order 10 (ln(1+x)Walk Count Descriptor12.240556194479248
PaDEL2DTWCTotal walk count (up to order 10)Walk Count Descriptor140.84901356405865
PaDEL2DSRW2Self-returning walk count of order 2 (ln(1+x)Walk Count Descriptor4.174387269895637
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 Descriptor5.564520407322694
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 Descriptor7.138073034044347
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 Descriptor8.795582216956426
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 Descriptor10.496952509822922
PaDEL2DTSRWTotal self-return walk count (up to order 10) (ln(1+x))Walk Count Descriptor10.701490121198454
PaDEL2DMWMolecular weightPaDEL Weight Descriptor479.0163461020003
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight Descriptor10.19183715110639
PaDEL2DWTPT-1Molecular IDPaDEL Weighted Path Descriptor60.98091717989939
PaDEL2DWTPT-2Molecular ID / number of atomsPaDEL Weighted Path Descriptor1.9671263606419158
PaDEL2DWTPT-3Sum of path lengths starting from heteroatomsPaDEL Weighted Path Descriptor33.4771613518786
PaDEL2DWTPT-4Sum of path lengths starting from oxygensPaDEL Weighted Path Descriptor19.68476139808203
PaDEL2DWTPT-5Sum of path lengths starting from nitrogensPaDEL Weighted Path Descriptor6.25975224304474
PaDEL2DWPATHWeiner path number Wiener Numbers Descriptor3.000000253E10
PaDEL2DWPOLWeiner polarity number Wiener Numbers Descriptor52.0
PaDEL2DXLogPXLogPXLog PDescriptor1.8530000000000002
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index Descriptor162.0
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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.