Table 1 Molinspiration results depicting Molecular properties of ALL the 30 compounds filtered from 536 compounds.
Compound ID | miLogP | TPSA | Natoms | MW | nON | nOHNH | nrotB | Volume |
|---|---|---|---|---|---|---|---|---|
EF31 (CL) | 0.66 | 54.88 | 21 | 277.33 | 4 | 1 | 2 | 256.12 |
UBS109 | 1.25 | 46.09 | 22 | 291.35 | 4 | 0 | 2 | 273.06 |
2 | 2.90 | 66.76 | 23 | 308.33 | 4 | 2 | 2 | 277.05 |
5 | 1.69 | 115.05 | 25 | 340.33 | 6 | 4 | 6 | 297.13 |
8 | 1.73 | 66.76 | 17 | 234.25 | 4 | 2 | 4 | 216.00 |
9 | 6.52 | 65.00 | 31 | 432.60 | 5 | 1 | 9 | 441.07 |
10 | 5.34 | 89.14 | 31 | 426.51 | 6 | 2 | 9 | 404.63 |
64 | 1.34 | 63.16 | 25 | 331.38 | 5 | 0 | 3 | 303.22 |
71 | 1.80 | 65.11 | 23 | 306.32 | 5 | 0 | 4 | 271.58 |
α-pinene | 3.54 | 0.00 | 10 | 136.24 | 0 | 0 | 0 | 151.81 |
acsjm5 | 2.97 | 63.58 | 21 | 284.31 | 4 | 1 | 5 | 260.96 |
acsjm6 | 2.52 | 63.58 | 19 | 256.26 | 4 | 1 | 5 | 227.84 |
Bisacurone | 1.87 | 57.53 | 18 | 252.35 | 3 | 2 | 4 | 258.48 |
Curcumol | 4.38 | 29.46 | 17 | 236.35 | 2 | 1 | 1 | 242.05 |
1d | 2.54 | 15.79 | 10 | 131.18 | 1 | 1 | 0 | 129.58 |
242 | 2.46 | 29.96 | 16 | 209.25 | 2 | 0 | 3 | 197.70 |
E21CH | 2.24 | 66.76 | 18 | 248.28 | 4 | 2 | 5 | 232.81 |
46 | 5.83 | 79.90 | 31 | 424.54 | 5 | 2 | 8 | 412.21 |
155 | 1.48 | 42.85 | 18 | 236.27 | 3 | 0 | 4 | 220.96 |
180 | 0.68 | 74.60 | 16 | 220.22 | 4 | 2 | 4 | 198.83 |
181 | 0.99 | 63.60 | 17 | 234.25 | 4 | 1 | 5 | 216.35 |
182 | 1.17 | 54.37 | 15 | 204.22 | 3 | 1 | 4 | 190.81 |
184 | 0.70 | 83.83 | 18 | 250.25 | 5 | 2 | 5 | 224.37 |
185 | 3.38 | 72.84 | 25 | 348.44 | 5 | 1 | 8 | 341.15 |
3(CCR) | 2.79 | 43.69 | 20 | 281.44 | 3 | 2 | 6 | 298.49 |
91 | 2.25 | 57.53 | 18 | 252.35 | 3 | 2 | 0 | 253.50 |
84 | 2.88 | 34.14 | 17 | 234.34 | 2 | 0 | 3 | 239.94 |
88 | 2.28 | 63.60 | 19 | 262.31 | 4 | 1 | 0 | 240.16 |
95 | 2.54 | 57.53 | 19 | 264.37 | 3 | 2 | 0 | 263.52 |
103 | 2.88 | 34.14 | 17 | 234.34 | 2 | 0 | 3 | 239.94 |
