 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(C(=O)[O-])(C)C)CC3)C |
| InChI: | InChI=1/C23H36O3/c1-21(2,20(25)26)14-9-11-22(3)15(13-14)5-6-16-17-7-8-19(24)23(17,4)12-10-18(16)22/h9,15-19,24H,5-8,10-13H2,1-4H3,(H,25,26)/p-1/t15-,16+,17-,18+,19-,22-,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=120.829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.53 g/mol | logS: -6.011 | SlogP: 3.7024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109446 | Sterimol/B1: 2.57795 | Sterimol/B2: 4.12884 | Sterimol/B3: 4.46136 | |||
| Sterimol/B4: 5.19993 | Sterimol/L: 16.3714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.337 | Positive charged surface: 410.727 | Negative charged surface: 174.611 | Volume: 377 | |||
| Hydrophobic surface: 419.777 | Hydrophilic surface: 165.56 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
