 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(CCC\C=C\C=C\CC(CCCC)c1ccccc1C(=O)[O-])C |
| InChI: | InChI=1/C22H32O3/c1-3-4-14-19(20-16-11-12-17-21(20)22(24)25)15-10-8-6-5-7-9-13-18(2)23/h5-6,8,10-12,16-19,23H,3-4,7,9,13-15H2,1-2H3,(H,24,25)/p-1/b6-5+,10-8+/t18-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=49.4097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.487 g/mol | logS: -7.20848 | SlogP: 4.3775 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0626154 | Sterimol/B1: 2.3023 | Sterimol/B2: 3.66704 | Sterimol/B3: 4.97185 | |||
| Sterimol/B4: 8.80988 | Sterimol/L: 20.9634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.672 | Positive charged surface: 467.144 | Negative charged surface: 242.528 | Volume: 378.875 | |||
| Hydrophobic surface: 541.044 | Hydrophilic surface: 168.628 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
