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| SMILES: | P(O)(O)(=O)C1C([O-])C(OC1CO)N1C=CC(=O)NC1=O |
| InChI: | InChI=1/C9H12N2O8P/c12-3-4-7(20(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12H,3H2,(H,10,13,15)(H2,16,17,18)/q-1/t4-,6-,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-66.2442 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.175 g/mol | logS: 0.52381 | SlogP: -2.9557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1299 | Sterimol/B1: 2.65203 | Sterimol/B2: 3.97039 | Sterimol/B3: 4.39573 | |||
| Sterimol/B4: 5.3939 | Sterimol/L: 13.9289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 448.697 | Positive charged surface: 220.939 | Negative charged surface: 227.758 | Volume: 226.75 | |||
| Hydrophobic surface: 135.623 | Hydrophilic surface: 313.074 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| 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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