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| SMILES: | O1C(NC(=O)C)(C(=O)N)C([O-])C(O)C(O)C1CO |
| InChI: | InChI=1/C9H15N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-15H,2H2,1H3,(H2,10,17)(H,11,13)/q-1/t4-,5-,6+,7-,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.9017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.226 g/mol | logS: 0.34217 | SlogP: -3.7839 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.240433 | Sterimol/B1: 2.55725 | Sterimol/B2: 4.64309 | Sterimol/B3: 5.12752 | |||
| Sterimol/B4: 5.26141 | Sterimol/L: 11.8064 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 427.528 | Positive charged surface: 268.3 | Negative charged surface: 159.228 | Volume: 215.75 | |||
| Hydrophobic surface: 181.872 | Hydrophilic surface: 245.656 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| 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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