 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C(O)\C=C\C\C=C/CCCC(=O)[O-])C1C\C=C\CCCCC |
| InChI: | InChI=1/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9+,14-11+/t17-,18-,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=17.5789 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.464 g/mol | logS: -5.13162 | SlogP: 3.064 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0225179 | Sterimol/B1: 2.57457 | Sterimol/B2: 3.05546 | Sterimol/B3: 4.06476 | |||
| Sterimol/B4: 6.14151 | Sterimol/L: 25.2181 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.514 | Positive charged surface: 511.983 | Negative charged surface: 223.531 | Volume: 368.375 | |||
| Hydrophobic surface: 494.458 | Hydrophilic surface: 241.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
