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| SMILES: | OC1C(NC(=O)C([NH3+])C(C)C)C=C(CC1O)C(=O)NC(C(=O)N)C |
| InChI: | InChI=1/C15H26N4O5/c1-6(2)11(16)15(24)19-9-4-8(5-10(20)12(9)21)14(23)18-7(3)13(17)22/h4,6-7,9-12,20-21H,5,16H2,1-3H3,(H2,17,22)(H,18,23)(H,19,24)/p+1/t7-,9+,10-,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.51 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.404 g/mol | logS: -1.08026 | SlogP: -3.2204 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0850583 | Sterimol/B1: 2.20559 | Sterimol/B2: 3.24784 | Sterimol/B3: 5.53741 | |||
| Sterimol/B4: 7.57328 | Sterimol/L: 16.3944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.009 | Positive charged surface: 422.291 | Negative charged surface: 184.718 | Volume: 324.25 | |||
| Hydrophobic surface: 253.213 | Hydrophilic surface: 353.796 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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