 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| 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 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=110.829 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: 0.08306 | Sterimol/B1: 4.02825 | Sterimol/B2: 4.32231 | Sterimol/B3: 5.21185 | |||
| Sterimol/B4: 6.2607 | Sterimol/L: 20.1502 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.352 | Positive charged surface: 491.3 | Negative charged surface: 189.441 | Volume: 380.375 | |||
| Hydrophobic surface: 443.684 | Hydrophilic surface: 283.668 | |||||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.