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| SMILES: | O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NCC(=O)[O-])C |
| InChI: | InChI=1/C15H27N3O6/c1-8(2)11(18-14(23)24-15(4,5)6)13(22)17-9(3)12(21)16-7-10(19)20/h8-9,11H,7H2,1-6H3,(H,16,21)(H,17,22)(H,18,23)(H,19,20)/p-1/t9-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.5811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.388 g/mol | logS: -2.48095 | SlogP: -1.0935 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0791124 | Sterimol/B1: 2.56758 | Sterimol/B2: 2.98392 | Sterimol/B3: 4.81807 | |||
| Sterimol/B4: 7.43583 | Sterimol/L: 18.9823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.634 | Positive charged surface: 403.094 | Negative charged surface: 231.54 | Volume: 335.875 | |||
| Hydrophobic surface: 336.866 | Hydrophilic surface: 297.768 | |||||
| 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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