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| SMILES: | O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NC(C(=O)[O-])C)C)cc1 |
| InChI: | InChI=1/C18H23N3O6/c1-10(16(23)20-11(2)18(25)26)19-17(24)12-8-15(22)21(9-12)13-4-6-14(27-3)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/p-1/t10-,11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.1559 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.389 g/mol | logS: -2.57445 | SlogP: -1.1926 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0445992 | Sterimol/B1: 2.24949 | Sterimol/B2: 2.70608 | Sterimol/B3: 5.35577 | |||
| Sterimol/B4: 5.40669 | Sterimol/L: 22.589 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.787 | Positive charged surface: 409.058 | Negative charged surface: 246.729 | Volume: 348.125 | |||
| Hydrophobic surface: 418.251 | Hydrophilic surface: 237.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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