 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC(O)C(\C=C\C(O)CCCCC)C1CC(O)C(O)CCCC(=O)[O-] |
| InChI: | InChI=1/C20H36O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-19,21-25H,2-8,11-12H2,1H3,(H,26,27)/p-1/b10-9+/t13-,14+,15+,16+,17+,18-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=50.9546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.493 g/mol | logS: -2.08524 | SlogP: -0.1262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0565702 | Sterimol/B1: 2.93057 | Sterimol/B2: 4.47132 | Sterimol/B3: 6.75531 | |||
| Sterimol/B4: 9.19221 | Sterimol/L: 18.4522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.986 | Positive charged surface: 508.99 | Negative charged surface: 204.996 | Volume: 391.125 | |||
| Hydrophobic surface: 423.694 | Hydrophilic surface: 290.292 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
