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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)=87.844 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: 0.114637 | Sterimol/B1: 2.24563 | Sterimol/B2: 5.4637 | Sterimol/B3: 6.32268 | |||
| Sterimol/B4: 7.1459 | Sterimol/L: 14.3609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.847 | Positive charged surface: 376.573 | Negative charged surface: 217.274 | Volume: 342.25 | |||
| Hydrophobic surface: 351.9 | Hydrophilic surface: 241.947 | |||||
| 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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