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| SMILES: | O(CC1CCC=CC1)CC(O)CNC(=O)c1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C18H23NO5/c20-14(12-24-11-13-6-2-1-3-7-13)10-19-17(21)15-8-4-5-9-16(15)18(22)23/h1-2,4-5,8-9,13-14,20H,3,6-7,10-12H2,(H,19,21)(H,22,23)/p-1/t13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.9286 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.376 g/mol | logS: -2.71101 | SlogP: 0.5137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0501396 | Sterimol/B1: 2.26345 | Sterimol/B2: 2.95142 | Sterimol/B3: 5.33329 | |||
| Sterimol/B4: 5.53941 | Sterimol/L: 19.2318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.958 | Positive charged surface: 394.32 | Negative charged surface: 225.638 | Volume: 320.875 | |||
| Hydrophobic surface: 434.652 | Hydrophilic surface: 185.306 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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