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| SMILES: | O(CC(=O)NC1CCCc2c1cccc2)c1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C19H19NO4/c21-18(12-24-17-11-4-3-9-15(17)19(22)23)20-16-10-5-7-13-6-1-2-8-14(13)16/h1-4,6,8-9,11,16H,5,7,10,12H2,(H,20,21)(H,22,23)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.7274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.356 g/mol | logS: -4.50644 | SlogP: 1.71817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101238 | Sterimol/B1: 2.42655 | Sterimol/B2: 2.96974 | Sterimol/B3: 4.36443 | |||
| Sterimol/B4: 7.20659 | Sterimol/L: 15.0701 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.521 | Positive charged surface: 328.124 | Negative charged surface: 227.397 | Volume: 308.125 | |||
| Hydrophobic surface: 458.998 | Hydrophilic surface: 96.523 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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