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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)CO)C(=O)NN |
| InChI: | InChI=1/C17H26N4O6/c1-17(2,3)27-16(26)20-13(9-22)14(24)19-12(15(25)21-18)8-10-4-6-11(23)7-5-10/h4-7,12-13,22-23H,8-9,18H2,1-3H3,(H,19,24)(H,20,26)(H,21,25)/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.615 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.417 g/mol | logS: -2.5175 | SlogP: -0.70503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0612727 | Sterimol/B1: 2.96227 | Sterimol/B2: 4.06679 | Sterimol/B3: 5.08705 | |||
| Sterimol/B4: 8.3714 | Sterimol/L: 16.1137 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.267 | Positive charged surface: 429.646 | Negative charged surface: 221.621 | Volume: 355.375 | |||
| Hydrophobic surface: 327.76 | Hydrophilic surface: 323.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.