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| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6+,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-24.9528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.166 g/mol | logS: 0.19773 | SlogP: -4.7263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.323817 | Sterimol/B1: 2.51087 | Sterimol/B2: 4.55438 | Sterimol/B3: 4.91506 | |||
| Sterimol/B4: 5.73779 | Sterimol/L: 11.8167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 454.199 | Positive charged surface: 218.193 | Negative charged surface: 236.005 | Volume: 230.5 | |||
| Hydrophobic surface: 149.645 | Hydrophilic surface: 304.554 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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