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| SMILES: | o1cccc1CNC(=O)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C14H17NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h1-2,5,8-9,11-12H,3-4,6-7H2,(H,15,16)(H,17,18)/p-1/t8-,9+,11+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=12.8408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 262.285 g/mol | logS: -3.04783 | SlogP: 0.5744 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0767798 | Sterimol/B1: 3.42064 | Sterimol/B2: 3.65057 | Sterimol/B3: 3.73643 | |||
| Sterimol/B4: 5.43962 | Sterimol/L: 14.282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.244 | Positive charged surface: 274.044 | Negative charged surface: 188.2 | Volume: 244.25 | |||
| Hydrophobic surface: 355.424 | Hydrophilic surface: 106.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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