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| SMILES: | O1C(CO)C(O)C(O)C(O)C1O\C(=C(/C=C\C(=O)[O-])\CC(=O)[O-])\C#N |
| InChI: | InChI=1/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/p-2/b2-1-,7-6-/t8-,11+,12-,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.5687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.271 g/mol | logS: -0.8321 | SlogP: -4.97332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156525 | Sterimol/B1: 2.79253 | Sterimol/B2: 3.34771 | Sterimol/B3: 4.79547 | |||
| Sterimol/B4: 6.53395 | Sterimol/L: 13.0796 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.969 | Positive charged surface: 271.787 | Negative charged surface: 244.182 | Volume: 293.625 | |||
| Hydrophobic surface: 174.518 | Hydrophilic surface: 341.451 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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