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| SMILES: | O(CCCC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)CC |
| InChI: | InChI=1/C19H21NO4/c1-2-14-8-10-17(11-9-14)24-12-4-7-18(21)20-16-6-3-5-15(13-16)19(22)23/h3,5-6,8-11,13H,2,4,7,12H2,1H3,(H,20,21)(H,22,23)/p-1 |
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Potential Energy Epot(MMFF94)=55.0073 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.372 g/mol | logS: -4.73437 | SlogP: 2.41017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0103136 | Sterimol/B1: 2.07917 | Sterimol/B2: 3.58419 | Sterimol/B3: 3.86573 | |||
| Sterimol/B4: 5.29363 | Sterimol/L: 21.7768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.117 | Positive charged surface: 369.796 | Negative charged surface: 256.322 | Volume: 323.25 | |||
| Hydrophobic surface: 467.246 | Hydrophilic surface: 158.871 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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