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| SMILES: | P(OCC1OC([n+]2cc(ccc2)C(=O)N)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14H,5H2,(H2,12,16)(H2,17,18,19)/p-2/t7-,8+,9+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=36.219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.205 g/mol | logS: 0.18479 | SlogP: -3.999 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0641284 | Sterimol/B1: 2.8647 | Sterimol/B2: 3.89341 | Sterimol/B3: 4.14455 | |||
| Sterimol/B4: 7.26279 | Sterimol/L: 13.4477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.578 | Positive charged surface: 267.381 | Negative charged surface: 248.197 | Volume: 257.25 | |||
| Hydrophobic surface: 184.998 | Hydrophilic surface: 330.58 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | 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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