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| SMILES: | OC1(O)CCC2C3C\C(=N/OCC(=O)[O-])\c4cc(O)ccc4C3CCC12C |
| InChI: | InChI=1/C20H25NO6/c1-19-6-4-13-12-3-2-11(22)8-15(12)17(21-27-10-18(23)24)9-14(13)16(19)5-7-20(19,25)26/h2-3,8,13-14,16,22,25-26H,4-7,9-10H2,1H3,(H,23,24)/p-1/b21-17-/t13-,14+,16+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.437 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.413 g/mol | logS: -3.56533 | SlogP: 0.8573 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.231995 | Sterimol/B1: 3.9556 | Sterimol/B2: 4.72047 | Sterimol/B3: 4.80175 | |||
| Sterimol/B4: 4.9963 | Sterimol/L: 13.5217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.036 | Positive charged surface: 350.536 | Negative charged surface: 192.499 | Volume: 337.5 | |||
| Hydrophobic surface: 343.427 | Hydrophilic surface: 199.609 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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