 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])C1CC(C=CC1\C=C\CCCCCCCC(=O)[O-])CCCC |
| InChI: | InChI=1/C21H34O4/c1-2-3-11-17-14-15-18(19(16-17)21(24)25)12-9-7-5-4-6-8-10-13-20(22)23/h9,12,14-15,17-19H,2-8,10-11,13,16H2,1H3,(H,22,23)(H,24,25)/p-2/b12-9+/t17-,18-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=23.9888 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.483 g/mol | logS: -6.20142 | SlogP: 2.7718 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0209243 | Sterimol/B1: 3.60817 | Sterimol/B2: 3.6446 | Sterimol/B3: 3.65272 | |||
| Sterimol/B4: 5.08604 | Sterimol/L: 25.4782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.386 | Positive charged surface: 491.313 | Negative charged surface: 218.072 | Volume: 373.75 | |||
| Hydrophobic surface: 492.69 | Hydrophilic surface: 216.696 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | 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 | ||||
|
