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| SMILES: | P(O)(O)(=O)C(NC(CC(C)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C13H20NO5P/c1-9(2)8-11(13(15)16)14-12(20(17,18)19)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3,(H,15,16)(H2,17,18,19)/p-1/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.271 g/mol | logS: -2.1523 | SlogP: -0.3576 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.308417 | Sterimol/B1: 2.63266 | Sterimol/B2: 5.02936 | Sterimol/B3: 6.07704 | |||
| Sterimol/B4: 6.91027 | Sterimol/L: 11.6889 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.36 | Positive charged surface: 291.383 | Negative charged surface: 222.977 | Volume: 275.875 | |||
| Hydrophobic surface: 287.137 | Hydrophilic surface: 227.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 1 | ||||
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