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| SMILES: | O1C(C(O)CO)C([NH3+])CC1N1C=CC(=O)NC1=O |
| InChI: | InChI=1/C10H15N3O5/c11-5-3-8(18-9(5)6(15)4-14)13-2-1-7(16)12-10(13)17/h1-2,5-6,8-9,14-15H,3-4,11H2,(H,12,16,17)/p+1/t5-,6+,8+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-0.872438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 258.254 g/mol | logS: 0.05707 | SlogP: -2.8694 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137003 | Sterimol/B1: 2.30643 | Sterimol/B2: 2.61631 | Sterimol/B3: 4.69036 | |||
| Sterimol/B4: 5.86837 | Sterimol/L: 13.6762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 445.206 | Positive charged surface: 318.96 | Negative charged surface: 126.247 | Volume: 224.5 | |||
| Hydrophobic surface: 189.732 | Hydrophilic surface: 255.474 | |||||
| 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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