 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])CCC(C)C1CCC2C3C(CCC12C)C1(C(CCCC1)C=C3)C |
| InChI: | InChI=1/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/p-1/t16-,17-,18+,19-,20-,21+,23-,24+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.558 g/mol | logS: -9.3031 | SlogP: 4.9776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131634 | Sterimol/B1: 2.13688 | Sterimol/B2: 4.37088 | Sterimol/B3: 5.25938 | |||
| Sterimol/B4: 6.31885 | Sterimol/L: 17.2193 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.757 | Positive charged surface: 429.374 | Negative charged surface: 174.383 | Volume: 387.25 | |||
| Hydrophobic surface: 447.829 | Hydrophilic surface: 155.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | 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 | ||||
|
