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| SMILES: | O1C(CO)C(O)C([NH3+])C(O)C1N1C=CC(=O)NC1=O |
| InChI: | InChI=1/C10H15N3O6/c11-6-7(16)4(3-14)19-9(8(6)17)13-2-1-5(15)12-10(13)18/h1-2,4,6-9,14,16-17H,3,11H2,(H,12,15,18)/p+1/t4-,6+,7+,8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=19.0358 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.253 g/mol | logS: 0.46138 | SlogP: -3.8986 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136454 | Sterimol/B1: 2.39095 | Sterimol/B2: 4.06092 | Sterimol/B3: 4.14143 | |||
| Sterimol/B4: 5.71215 | Sterimol/L: 12.4599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 440.765 | Positive charged surface: 295.421 | Negative charged surface: 145.344 | Volume: 229.25 | |||
| Hydrophobic surface: 169.064 | Hydrophilic surface: 271.701 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 0 | ||||
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