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| SMILES: | O1C2C=CC13C(C2C(=O)[O-])C(=O)N1C3C2C(OCC2)c2c1cccc2 |
| InChI: | InChI=1/C19H17NO5/c21-17-14-13(18(22)23)12-5-7-19(14,25-12)16-10-6-8-24-15(10)9-3-1-2-4-11(9)20(16)17/h1-5,7,10,12-16H,6,8H2,(H,22,23)/p-1/t10-,12+,13-,14+,15+,16-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.973 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.339 g/mol | logS: -3.03719 | SlogP: 0.2782 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105304 | Sterimol/B1: 3.51752 | Sterimol/B2: 3.54175 | Sterimol/B3: 4.02243 | |||
| Sterimol/B4: 7.56965 | Sterimol/L: 14.2324 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 505.522 | Positive charged surface: 307.791 | Negative charged surface: 197.731 | Volume: 296 | |||
| Hydrophobic surface: 361.395 | Hydrophilic surface: 144.127 | |||||
| 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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