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| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])C(NC(=O)\C=C(\O)/C)CC(C)C |
| InChI: | InChI=1/C16H28N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h8-10,12-13,19H,6-7H2,1-5H3,(H,17,20)(H,18,21)(H,22,23)/p-1/b11-8+/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=42.8805 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.401 g/mol | logS: -3.49807 | SlogP: 0.2599 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154832 | Sterimol/B1: 2.19282 | Sterimol/B2: 3.02038 | Sterimol/B3: 6.68767 | |||
| Sterimol/B4: 8.22168 | Sterimol/L: 15.4834 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.752 | Positive charged surface: 382.456 | Negative charged surface: 232.295 | Volume: 332.375 | |||
| Hydrophobic surface: 358 | Hydrophilic surface: 256.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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