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. 2024 Nov 28;10(23):e40728. doi: 10.1016/j.heliyon.2024.e40728

Table 8.

Molecular properties of the top ten selected compounds from Chloranthus elatior leaf extract.

Ligand no. Molecular
Weight
H-bond acceptors H-bond donors Fraction Csp3 (0.25) TPSA(Å2) (20–130) Log S (ESOL) mol/L Molar Refractivity Bioavailability Score
L-10 734.70 14 4 0.66 212.42 −3.82 172.71 0.17
L-17 316.30 6 2 82.53 85.22 −3.44 82.53 0.55
L-01 248.30 3 1 0.67 46.53 −3.07 69.12 0.55
L-03 244.29 3 0 0.47 43.37 −3.15 67.68 0.55
L-06 262.30 4 1 0.60 63.60 −2.90 69.35 0.55
L-07 278.30 5 2 0.60 83.83 −3.12 70.55 0.55
L-22 244.29 3 0 0.60 38.83 −2.24 64.85 0.55
L-04 246.30 3 0 0.60 43.37 −3.11 68.15 0.55
L-15 314.33 5 1 0.17 64.99 −4.92 87.75 0.55
L-09 266.33 4 2 0.80 66.76 −2.72 71.09 0.55

Note: Molecular Weight (acceptance range: <500), HBD = hydrogen bond donor (acceptance range: ≤5), HBA = hydrogen-bond acceptor: (acceptance range: ≤10).