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| SMILES: | P(OCC1OC(CC1O)C1=CNC(=O)NC1=O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H13N2O8P/c12-5-1-6(4-2-10-9(14)11-8(4)13)19-7(5)3-18-20(15,16)17/h2,5-7,12H,1,3H2,(H2,15,16,17)(H2,10,11,13,14)/p-2/t5-,6-,7+/m1/s1 |
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Potential Energy Epot(MMFF94)=-8.45381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.167 g/mol | logS: -0.44143 | SlogP: -3.9968 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119885 | Sterimol/B1: 2.48607 | Sterimol/B2: 3.96959 | Sterimol/B3: 4.91959 | |||
| Sterimol/B4: 5.85235 | Sterimol/L: 14.8239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.73 | Positive charged surface: 232.527 | Negative charged surface: 244.203 | Volume: 227.5 | |||
| Hydrophobic surface: 133.26 | Hydrophilic surface: 343.47 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | 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: 0 | ||||
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