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| SMILES: | P(OCc1nc(C)c(O)c(c1)\C=N\CCC(O)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C12H17N2O8P/c1-7-11(16)8(5-13-3-2-10(15)12(17)18)4-9(14-7)6-22-23(19,20)21/h4-5,10,15-16H,2-3,6H2,1H3,(H,17,18)(H2,19,20,21)/p-3/b13-5+/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.1497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.224 g/mol | logS: -0.28914 | SlogP: -3.44308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0479006 | Sterimol/B1: 2.02837 | Sterimol/B2: 3.63679 | Sterimol/B3: 3.89166 | |||
| Sterimol/B4: 9.82718 | Sterimol/L: 16.6426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.417 | Positive charged surface: 290.775 | Negative charged surface: 271.642 | Volume: 273 | |||
| Hydrophobic surface: 255.636 | Hydrophilic surface: 306.781 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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