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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/C14H16NO10/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/h1-2,8,11-14,16,21-22H,3,5H2,(H,17,18)(H,19,20)/q-1/p-2/b2-1-,7-6-/t8-,11-,12-,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=99.5257 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.263 g/mol | logS: -0.90362 | SlogP: -4.53512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149846 | Sterimol/B1: 2.84825 | Sterimol/B2: 3.50189 | Sterimol/B3: 4.58943 | |||
| Sterimol/B4: 7.08636 | Sterimol/L: 12.6758 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.512 | Positive charged surface: 246.407 | Negative charged surface: 272.105 | Volume: 288 | |||
| Hydrophobic surface: 184.238 | Hydrophilic surface: 334.274 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | 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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