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| SMILES: | O=C(NCc1ccc(cc1)C(=O)[O-])C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C17H19NO5/c19-15(13-11-5-6-12(7-11)14(13)17(22)23)18-8-9-1-3-10(4-2-9)16(20)21/h1-4,11-14H,5-8H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t11-,12+,13+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.8606 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.325 g/mol | logS: -3.52611 | SlogP: -0.6551 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103583 | Sterimol/B1: 2.50023 | Sterimol/B2: 4.21291 | Sterimol/B3: 5.00022 | |||
| Sterimol/B4: 5.23238 | Sterimol/L: 15.7434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.428 | Positive charged surface: 302.14 | Negative charged surface: 234.287 | Volume: 287.625 | |||
| Hydrophobic surface: 346.273 | Hydrophilic surface: 190.155 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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