 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1C=CC(\C=C\C(O)C(CCCC)(C)C)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/p-1/b8-6+,15-13+/t17-,18-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=37.6423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.502 g/mol | logS: -4.42096 | SlogP: 3.3577 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0427888 | Sterimol/B1: 3.15406 | Sterimol/B2: 4.05188 | Sterimol/B3: 4.30528 | |||
| Sterimol/B4: 8.99163 | Sterimol/L: 20.9546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.1 | Positive charged surface: 475.875 | Negative charged surface: 253.225 | Volume: 390.75 | |||
| Hydrophobic surface: 474.728 | Hydrophilic surface: 254.372 | |||||
| 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 | ||||
|
