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| SMILES: | O1C(=O)C(CC1C)(CC=C)C(=O)NC(=O)Nc1ccc(cc1)C(=O)[O-] |
| InChI: | InChI=1/C17H18N2O6/c1-3-8-17(9-10(2)25-15(17)23)14(22)19-16(24)18-12-6-4-11(5-7-12)13(20)21/h3-7,10H,1,8-9H2,2H3,(H,20,21)(H2,18,19,22,24)/p-1/t10-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.1975 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.331 g/mol | logS: -3.76743 | SlogP: 0.5961 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0780037 | Sterimol/B1: 2.35857 | Sterimol/B2: 3.63397 | Sterimol/B3: 4.00857 | |||
| Sterimol/B4: 6.82486 | Sterimol/L: 17.9437 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.982 | Positive charged surface: 303.45 | Negative charged surface: 271.533 | Volume: 310.75 | |||
| Hydrophobic surface: 315.904 | Hydrophilic surface: 259.078 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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