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| SMILES: | OC1C(NC(=O)CC(C)(C)C)C=C(CC1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C16H27N3O5/c1-16(2,3)8-13(22)19-10-6-9(7-11(20)14(10)23)15(24)18-5-4-12(17)21/h6,10-11,14,20,23H,4-5,7-8H2,1-3H3,(H2,17,21)(H,18,24)(H,19,22)/t10-,11-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.7238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.408 g/mol | logS: -1.99204 | SlogP: -1.0491 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0544555 | Sterimol/B1: 2.22474 | Sterimol/B2: 3.19678 | Sterimol/B3: 3.91647 | |||
| Sterimol/B4: 8.43044 | Sterimol/L: 18.17 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.44 | Positive charged surface: 442.95 | Negative charged surface: 179.49 | Volume: 326.5 | |||
| Hydrophobic surface: 302.233 | Hydrophilic surface: 320.207 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.