 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(OC(C)C)=O |
| InChI: | InChI=1/C23H40O5/c1-4-5-8-11-18(24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-17(2)3/h6,9,14-15,17-22,24-26H,4-5,7-8,10-13,16H2,1-3H3/b9-6+,15-14+/t18-,19+,20+,21-,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=65.5538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.568 g/mol | logS: -4.10309 | SlogP: 3.9099 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0403075 | Sterimol/B1: 2.45949 | Sterimol/B2: 3.4615 | Sterimol/B3: 4.07308 | |||
| Sterimol/B4: 10.5711 | Sterimol/L: 22.7558 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.043 | Positive charged surface: 621 | Negative charged surface: 191.043 | Volume: 425.5 | |||
| Hydrophobic surface: 570.414 | Hydrophilic surface: 241.629 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.