 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(C(=O)[O-])C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C22H34O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h14-19H,4-12H2,1-3H3,(H,24,25)/p-1/t14-,15+,16+,17-,18+,19-,21+,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.9751 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.502 g/mol | logS: -6.7396 | SlogP: 3.3269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156638 | Sterimol/B1: 3.80221 | Sterimol/B2: 4.00833 | Sterimol/B3: 4.81706 | |||
| Sterimol/B4: 4.83741 | Sterimol/L: 17.2877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.894 | Positive charged surface: 389.493 | Negative charged surface: 187.402 | Volume: 367.125 | |||
| Hydrophobic surface: 438.878 | Hydrophilic surface: 138.016 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
