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| SMILES: | s1cc(nc1C1OC(COP(=O)([O-])[O-])C(O)C1O)C(=O)N |
| InChI: | InChI=1/C9H13N2O8PS/c10-8(14)3-2-21-9(11-3)7-6(13)5(12)4(19-7)1-18-20(15,16)17/h2,4-7,12-13H,1H2,(H2,10,14)(H2,15,16,17)/p-2/t4-,5+,6-,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.8161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.233 g/mol | logS: -0.07941 | SlogP: -3.7257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109543 | Sterimol/B1: 2.46239 | Sterimol/B2: 4.23636 | Sterimol/B3: 5.05897 | |||
| Sterimol/B4: 5.78471 | Sterimol/L: 14.8435 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.546 | Positive charged surface: 238.159 | Negative charged surface: 273.387 | Volume: 245.25 | |||
| Hydrophobic surface: 172.21 | Hydrophilic surface: 339.336 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| 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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