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| SMILES: | O=C(NC(C(C)C)C(=O)[O-])C1N(CCC1)C(=O)C(CC(C)C)CC(=O)NO |
| InChI: | InChI=1/C18H31N3O6/c1-10(2)8-12(9-14(22)20-27)17(24)21-7-5-6-13(21)16(23)19-15(11(3)4)18(25)26/h10-13,15,27H,5-9H2,1-4H3,(H,19,23)(H,20,22)(H,25,26)/p-1/t12-,13+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.2697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.453 g/mol | logS: -2.96233 | SlogP: -0.5741 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0911286 | Sterimol/B1: 2.09693 | Sterimol/B2: 3.08266 | Sterimol/B3: 4.14145 | |||
| Sterimol/B4: 9.78955 | Sterimol/L: 17.1056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.016 | Positive charged surface: 413.373 | Negative charged surface: 221.643 | Volume: 372.125 | |||
| Hydrophobic surface: 358.319 | Hydrophilic surface: 276.697 | |||||
| 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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