 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC(=O)C(C\C=C\CCCC(=O)[O-])C1\C=C\C(O)CCc1ccccc1 |
| InChI: | InChI=1/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/p-1/b6-1+,15-14+/t18-,19+,20-,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=44.6203 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.48 g/mol | logS: -3.14748 | SlogP: 1.96887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0652853 | Sterimol/B1: 2.62766 | Sterimol/B2: 4.84844 | Sterimol/B3: 4.96513 | |||
| Sterimol/B4: 9.9276 | Sterimol/L: 16.9445 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.039 | Positive charged surface: 463.743 | Negative charged surface: 275.296 | Volume: 394.125 | |||
| Hydrophobic surface: 507.701 | Hydrophilic surface: 231.338 | |||||
| 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 | ||||
|
