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| SMILES: | OC1(CC([NH+](C1)CC(C)C)C(=O)NC(C)(C)C)CNC(OC(C)(C)C)=O |
| InChI: | InChI=1/C19H37N3O4/c1-13(2)10-22-12-19(25,11-20-16(24)26-18(6,7)8)9-14(22)15(23)21-17(3,4)5/h13-14,25H,9-12H2,1-8H3,(H,20,24)(H,21,23)/p+1/t14-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=43.5621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.53 g/mol | logS: -2.72808 | SlogP: 0.4701 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0877039 | Sterimol/B1: 2.547 | Sterimol/B2: 3.49512 | Sterimol/B3: 5.24729 | |||
| Sterimol/B4: 8.08072 | Sterimol/L: 17.7487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.283 | Positive charged surface: 523.482 | Negative charged surface: 161.801 | Volume: 395.25 | |||
| Hydrophobic surface: 474.038 | Hydrophilic surface: 211.245 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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