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| SMILES: | O1C(CO)C(CC1N1C=CC(=NC1=O)N)CCC(=O)[O-] |
| InChI: | InChI=1/C12H17N3O5/c13-9-3-4-15(12(19)14-9)10-5-7(1-2-11(17)18)8(6-16)20-10/h3-4,7-8,10,16H,1-2,5-6H2,(H,17,18)(H2,13,14,19)/p-1/t7-,8+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=10.7987 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.276 g/mol | logS: -1.09557 | SlogP: -1.4535 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113088 | Sterimol/B1: 2.96625 | Sterimol/B2: 4.0728 | Sterimol/B3: 4.32531 | |||
| Sterimol/B4: 6.4155 | Sterimol/L: 15.1736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.273 | Positive charged surface: 307.572 | Negative charged surface: 183.702 | Volume: 249.25 | |||
| Hydrophobic surface: 220.113 | Hydrophilic surface: 271.16 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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