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| SMILES: | OC1C(NC(=O)CCN)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C16H28N4O5/c1-8(2)5-11(15(18)24)20-16(25)9-6-10(14(23)12(21)7-9)19-13(22)3-4-17/h6,8,10-12,14,21,23H,3-5,7,17H2,1-2H3,(H2,18,24)(H,19,22)(H,20,25)/t10-,11-,12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.9479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.423 g/mol | logS: -1.48803 | SlogP: -2.1119 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147621 | Sterimol/B1: 2.58087 | Sterimol/B2: 3.87888 | Sterimol/B3: 5.85796 | |||
| Sterimol/B4: 7.92162 | Sterimol/L: 16.0298 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.292 | Positive charged surface: 461.762 | Negative charged surface: 183.531 | Volume: 337.875 | |||
| Hydrophobic surface: 282.054 | Hydrophilic surface: 363.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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