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| SMILES: | OC1CC(NC(OC(C)(C)C)=O)C(=O)N(c2c1cccc2)CC(=O)[O-] |
| InChI: | InChI=1/C17H22N2O6/c1-17(2,3)25-16(24)18-11-8-13(20)10-6-4-5-7-12(10)19(15(11)23)9-14(21)22/h4-7,11,13,20H,8-9H2,1-3H3,(H,18,24)(H,21,22)/p-1/t11-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.9448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.363 g/mol | logS: -3.08992 | SlogP: 0.1954 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120073 | Sterimol/B1: 2.57409 | Sterimol/B2: 4.61903 | Sterimol/B3: 5.07659 | |||
| Sterimol/B4: 5.92021 | Sterimol/L: 15.6132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.02 | Positive charged surface: 356.115 | Negative charged surface: 231.905 | Volume: 320.5 | |||
| Hydrophobic surface: 350.448 | Hydrophilic surface: 237.572 | |||||
| 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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