Table 3. Molinspiration Calculation of Properties for the Lipinsky Rulea.
| entry | nViol | natoms | miLog P | MW | nON | nOHNH | nrotb |
|---|---|---|---|---|---|---|---|
| acceptable range→ | <5 | <500 | <10 | <5 | |||
| 3a | 0 | 23 | 3.805 | 326.37 | 4 | 0 | 4 |
| 3b | 0 | 22 | 3.87 | 379.27 | 3 | 0 | 3 |
| 3c | 0 | 20 | 2.627 | 290.34 | 4 | 0 | 3 |
| 3d | 0 | 19 | 3.071 | 339.21 | 3 | 0 | 2 |
| 3e | 0 | 19 | 3.713 | 355.27 | 2 | 0 | 2 |
| 3f | 0 | 20 | 3.269 | 306.40 | 3 | 0 | 3 |
| 3g | 0 | 22 | 3.818 | 314.40 | 3 | 0 | 3 |
| 3h | 0 | 22 | 4.048 | 334.82 | 3 | 0 | 3 |
| 3i | 0 | 25 | 4.956 | 346.40 | 3 | 0 | 3 |
| 3j | 0 | 22 | 4.156 | 306.34 | 3 | 0 | 2 |
| 3k | 0 | 22 | 4.798 | 322.41 | 2 | 0 | 2 |
a
nViol, no. of violations; natoms, no. of atoms; miLog P, molinspiration predicted Log P; MW, molecular weight; nON, no. of hydrogen bond acceptors; nOHNH, no. of hydrogen bond donors; and nrotb, no. of rotatable bond.