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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC(\C=C/CCCO)C(O)C#CC#C\C=C/C |
| InChI: | InChI=1/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2-,11-8-/t14-,15+,16-,17+,18+,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.695 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.436 g/mol | logS: -2.58967 | SlogP: -1.55598 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190476 | Sterimol/B1: 2.4468 | Sterimol/B2: 6.75644 | Sterimol/B3: 7.20974 | |||
| Sterimol/B4: 7.4355 | Sterimol/L: 15.9791 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.411 | Positive charged surface: 488.921 | Negative charged surface: 180.786 | Volume: 383.25 | |||
| Hydrophobic surface: 436.926 | Hydrophilic surface: 269.485 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.