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| SMILES: | O(CCCC(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)CC |
| InChI: | InChI=1/C19H21NO4/c1-2-14-9-11-15(12-10-14)24-13-5-8-18(21)20-17-7-4-3-6-16(17)19(22)23/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,20,21)(H,22,23)/p-1 |
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Potential Energy Epot(MMFF94)=39.6151 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: 0.0108062 | Sterimol/B1: 2.08826 | Sterimol/B2: 3.54128 | Sterimol/B3: 4.61986 | |||
| Sterimol/B4: 4.81647 | Sterimol/L: 21.2746 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.315 | Positive charged surface: 372.599 | Negative charged surface: 251.716 | Volume: 322.75 | |||
| Hydrophobic surface: 485.255 | Hydrophilic surface: 139.06 | |||||
| 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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