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| SMILES: | P(OCC(O)C(O)C(=O)CNc1ccccc1C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.9271 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.208 g/mol | logS: -1.06554 | SlogP: -4.472 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0344945 | Sterimol/B1: 3.15003 | Sterimol/B2: 3.33873 | Sterimol/B3: 3.37755 | |||
| Sterimol/B4: 6.26133 | Sterimol/L: 16.6147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.519 | Positive charged surface: 227.616 | Negative charged surface: 311.903 | Volume: 269.25 | |||
| Hydrophobic surface: 238.707 | Hydrophilic surface: 300.812 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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