 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC(=O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4+,13-12+/t15-,16-,17-,18+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=23.0233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.463 g/mol | logS: -3.51083 | SlogP: 1.9164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625234 | Sterimol/B1: 3.73701 | Sterimol/B2: 4.0435 | Sterimol/B3: 4.76805 | |||
| Sterimol/B4: 7.54823 | Sterimol/L: 19.6593 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.672 | Positive charged surface: 477.648 | Negative charged surface: 223.024 | Volume: 365.25 | |||
| Hydrophobic surface: 442.998 | Hydrophilic surface: 257.674 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
