 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCCC)\C=C(/C=C\C=C(\C=C/C=1C(CCCC=1C)(C)C)/C)\C |
| InChI: | InChI=1/C24H37NO/c1-7-8-17-25-23(26)18-20(3)12-9-11-19(2)14-15-22-21(4)13-10-16-24(22,5)6/h9,11-12,14-15,18H,7-8,10,13,16-17H2,1-6H3,(H,25,26)/b12-9-,15-14-,19-11+,20-18- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=146.36 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.566 g/mol | logS: -8.81836 | SlogP: 6.4343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168448 | Sterimol/B1: 3.82854 | Sterimol/B2: 4.15082 | Sterimol/B3: 5.07901 | |||
| Sterimol/B4: 7.61729 | Sterimol/L: 16.2293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.655 | Positive charged surface: 467.925 | Negative charged surface: 167.73 | Volume: 398.125 | |||
| Hydrophobic surface: 564.565 | Hydrophilic surface: 71.09 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.