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| SMILES: | P(OCc1cnc(C)c(O)c1\C=N\C(CCCC[NH3+])C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C14H22N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/p-2/b17-7+/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.8041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.302 g/mol | logS: -0.40927 | SlogP: -3.41328 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.244998 | Sterimol/B1: 2.19513 | Sterimol/B2: 2.67618 | Sterimol/B3: 7.85627 | |||
| Sterimol/B4: 10.2271 | Sterimol/L: 15.0216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.546 | Positive charged surface: 381.423 | Negative charged surface: 253.123 | Volume: 320.75 | |||
| Hydrophobic surface: 297.336 | Hydrophilic surface: 337.21 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 5 | Basic groups: 1 | |||
| 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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