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| SMILES: | O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(CCC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C16H29N3O6/c1-6-9(2)12(19-15(24)25-16(3,4)5)13(21)18-10(14(22)23)7-8-11(17)20/h9-10,12H,6-8H2,1-5H3,(H2,17,20)(H,18,21)(H,19,24)(H,22,23)/p-1/t9-,10+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.3905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.415 g/mol | logS: -2.85864 | SlogP: -0.574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104064 | Sterimol/B1: 2.15322 | Sterimol/B2: 2.16644 | Sterimol/B3: 5.62047 | |||
| Sterimol/B4: 9.40351 | Sterimol/L: 15.3573 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.797 | Positive charged surface: 427.1 | Negative charged surface: 219.698 | Volume: 346.875 | |||
| Hydrophobic surface: 324.559 | Hydrophilic surface: 322.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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