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. 2020 Nov 26;10(70):42938–42952. doi: 10.1039/d0ra08209k

Information of the top 10 important descriptors' and other descriptors' obvious correlations with log Papp values.

Importance ranking Descriptor name Correlation Description
1 maxHssNH −0.35 Maximum atom-type H E-state: –NH–
2 maxHbint6 −0.51 Maximum E-State descriptors of strength for potential hydrogen bonds of path length 6
3 EE_Dt −0.42 Estrada-like index from detour matrix
4 hmax −0.3 Maximum H E-state
5 ATSC1s 0.42 Centered Broto-Moreau autocorrelation − lag 1/weighted by I-state
6 AAS1i −0.25 Average Broto-Moreau autocorrelation − lag 1/weighted by first ionization potential
7 SHsOH −0.35 Sum of atom-type H E-State: –OH
8 maxHBint2 −0.39 Maximum E-state descriptors of strength for potential hydrogen bonds of path length 2
9 ETA_Epslion_5 −0.02 A measure of electronegative atom count
10 maxHBint7 −0.49 Maximum E-state descriptors of strength for potential hydrogen bonds of path length 7
12 nHBa −0.56 Count of E-states for (strong) hydrogen bond acceptors