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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C17H21NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t12-,13+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.3441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.341 g/mol | logS: -3.20084 | SlogP: -0.97993 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.292648 | Sterimol/B1: 2.52644 | Sterimol/B2: 4.29166 | Sterimol/B3: 4.68668 | |||
| Sterimol/B4: 8.99124 | Sterimol/L: 10.9956 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.431 | Positive charged surface: 295.165 | Negative charged surface: 219.266 | Volume: 298.125 | |||
| Hydrophobic surface: 339.536 | Hydrophilic surface: 174.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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