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| SMILES: | O1C(C(O)CO)C([NH3+])CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C11H17N3O5/c1-5-3-14(11(18)13-10(5)17)8-2-6(12)9(19-8)7(16)4-15/h3,6-9,15-16H,2,4,12H2,1H3,(H,13,17,18)/p+1/t6-,7-,8+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-1.93925 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 272.281 g/mol | logS: 0.04012 | SlogP: -2.4793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14058 | Sterimol/B1: 2.19361 | Sterimol/B2: 3.2651 | Sterimol/B3: 4.37457 | |||
| Sterimol/B4: 6.31803 | Sterimol/L: 13.9457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.101 | Positive charged surface: 342.338 | Negative charged surface: 130.763 | Volume: 241.125 | |||
| Hydrophobic surface: 220.982 | Hydrophilic surface: 252.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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