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| SMILES: | P(OCC1OC([n+]2cc(ccc2)C(=O)[O-])C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13H,5H2,(H,15,16)(H2,17,18,19)/p-3/t7-,8+,9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.6116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.181 g/mol | logS: 0.20706 | SlogP: -4.7344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0711089 | Sterimol/B1: 2.68957 | Sterimol/B2: 2.83733 | Sterimol/B3: 3.43394 | |||
| Sterimol/B4: 7.16127 | Sterimol/L: 14.8208 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.759 | Positive charged surface: 211.134 | Negative charged surface: 283.625 | Volume: 251.125 | |||
| Hydrophobic surface: 169.586 | Hydrophilic surface: 325.173 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 1 | |||
| 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: 0 | ||||
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