 |
 |
|
 |
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)=115.153 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: 0.0956593 | Sterimol/B1: 2.72206 | Sterimol/B2: 2.96318 | Sterimol/B3: 5.01465 | |||
| Sterimol/B4: 5.69654 | Sterimol/L: 16.3374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.306 | Positive charged surface: 411.409 | Negative charged surface: 171.897 | Volume: 375.375 | |||
| Hydrophobic surface: 418.059 | Hydrophilic surface: 165.247 | |||||
| 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 | ||||
|
