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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)CC(=O)[O-] |
| InChI: | InChI=1/C18H24N2O5/c1-18(2,3)25-17(24)20-14(15(21)9-16(22)23)8-11-10-19-13-7-5-4-6-12(11)13/h4-7,10,14-15,19,21H,8-9H2,1-3H3,(H,20,24)(H,22,23)/p-1/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=13.8436 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.391 g/mol | logS: -2.8765 | SlogP: 1.10457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.182866 | Sterimol/B1: 2.38495 | Sterimol/B2: 3.40011 | Sterimol/B3: 4.64282 | |||
| Sterimol/B4: 10.6725 | Sterimol/L: 13.3509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.046 | Positive charged surface: 365.393 | Negative charged surface: 229.584 | Volume: 333.125 | |||
| Hydrophobic surface: 375.392 | Hydrophilic surface: 221.654 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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