Table 8:
Computed (log Pow) and experimental octanol-water partition coefficients with error estimate for the three microstates of compound SM08.
| id | Exp. | Dry Octanol | Wet Octanol | Parametrization | ||
|---|---|---|---|---|---|---|
| log Pow | Δ | log Pow | Δ | |||
| SM08_08 | 3.1(3) | −1.8(83) | −4.90(83) | 1.0(56) | −2.10(56) | OPLS-AA |
| SM08_08 | 3.1(3) | 1.05(39) | −2.05(39) | 3.2(43) | 0.10(43) | LigParGen |
| SM08_08 | 3.1(3) | 4.31(44) | 1.21(44) | 4.64(32) | 1.54(32) | GAFF |
| SM08_08 | 3.1(3) | −0.78(85) | −3.88(85) | 1.6(43) | −1.50(43) | CGenFF |
| SM08_10 | 3.1(3) | 8.54(20) | 5.44(20) | 7.18(20) | 4.08(20) | OPLS-AA |
| SM08_10 | 3.1(3) | 5.15(20) | 2.05(20) | 5.45(22) | 2.35(22) | LigParGen |
| SM08_10 | 3.1(3) | 5.41(28) | 2.31(29) | 4.55(21) | 1.45(21) | GAFF |
| SM08_10 | 3.1(3) | 5.19(21) | 2.09(21) | 5.69(19) | 2.59(19) | CGenFF |
| SM08_11 | 3.1(3) | 6.58(21) | 3.48(21) | 6.55(23) | 3.45(23) | OPLS-AA |
| SM08_11 | 3.1(3) | 4.03(24) | 0.93(24) | 4.48(28) | 1.38(29) | LigParGen |
| SM08_11 | 3.1(3) | 3.53(39) | 0.43(39) | 5.01(17) | 1.91(17) | GAFF |
| SM08_11 | 3.1(3) | 4.11(33) | 1.01(33) | 5.59(21) | 2.49(21) | CGenFF |