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| SMILES: | OC1CCC2C3C\C(=N/OCC(=O)[O-])\c4cc(O)ccc4C3CCC12C |
| InChI: | InChI=1/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/p-1/b21-17-/t13-,14+,16+,18+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.4097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.414 g/mol | logS: -3.71191 | SlogP: 1.5373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0820308 | Sterimol/B1: 2.10618 | Sterimol/B2: 4.79207 | Sterimol/B3: 4.97375 | |||
| Sterimol/B4: 5.34319 | Sterimol/L: 15.8887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.065 | Positive charged surface: 348.226 | Negative charged surface: 196.839 | Volume: 334.375 | |||
| Hydrophobic surface: 370.577 | Hydrophilic surface: 174.488 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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