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| SMILES: | O1C2C=CC13C(C2C(=O)[O-])C(=O)N1C3C2C(OCC2)c2cc(ccc12)C |
| InChI: | InChI=1/C20H19NO5/c1-9-2-3-12-11(8-9)16-10(5-7-25-16)17-20-6-4-13(26-20)14(19(23)24)15(20)18(22)21(12)17/h2-4,6,8,10,13-17H,5,7H2,1H3,(H,23,24)/p-1/t10-,13+,14-,15-,16+,17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.655 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.366 g/mol | logS: -3.51111 | SlogP: 0.58662 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.06859 | Sterimol/B1: 3.39186 | Sterimol/B2: 3.42798 | Sterimol/B3: 3.69322 | |||
| Sterimol/B4: 6.97996 | Sterimol/L: 15.2235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.211 | Positive charged surface: 330.498 | Negative charged surface: 205.712 | Volume: 314.5 | |||
| Hydrophobic surface: 380.656 | Hydrophilic surface: 155.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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