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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(=O)[O-])C(CC=O)C1C=C |
| InChI: | InChI=1/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/p-1/t7-,8+,10+,11-,12-,13-,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.7314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.334 g/mol | logS: 0.07878 | SlogP: -3.1996 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.156708 | Sterimol/B1: 2.40885 | Sterimol/B2: 4.45468 | Sterimol/B3: 4.79494 | |||
| Sterimol/B4: 7.93272 | Sterimol/L: 13.8332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.54 | Positive charged surface: 341.778 | Negative charged surface: 239.763 | Volume: 319 | |||
| Hydrophobic surface: 265.502 | Hydrophilic surface: 316.038 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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