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| SMILES: | O(C(C)(C)C)C(=O)NC(C(=O)N1CCC(CC1)C(=O)NC(C(O)C)C(=O)[O-])C |
| InChI: | InChI=1/C18H31N3O7/c1-10(19-17(27)28-18(3,4)5)15(24)21-8-6-12(7-9-21)14(23)20-13(11(2)22)16(25)26/h10-13,22H,6-9H2,1-5H3,(H,19,27)(H,20,23)(H,25,26)/p-1/t10-,11-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.1413 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.452 g/mol | logS: -2.07774 | SlogP: -1.2463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.078242 | Sterimol/B1: 2.52256 | Sterimol/B2: 3.12908 | Sterimol/B3: 4.60623 | |||
| Sterimol/B4: 8.23215 | Sterimol/L: 18.4007 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.862 | Positive charged surface: 459.362 | Negative charged surface: 228.501 | Volume: 375.875 | |||
| Hydrophobic surface: 399.35 | Hydrophilic surface: 288.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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