 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC(=O)/C(=C/C=C/CCCCC)/C1C\C=C/CCCC(=O)[O-] |
| InChI: | InChI=1/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/p-1/b9-6+,10-7-,16-12+/t17-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=25.2493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.448 g/mol | logS: -5.0864 | SlogP: 2.8657 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0651176 | Sterimol/B1: 3.41293 | Sterimol/B2: 3.78931 | Sterimol/B3: 5.65182 | |||
| Sterimol/B4: 5.70354 | Sterimol/L: 16.4441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.338 | Positive charged surface: 393.83 | Negative charged surface: 213.508 | Volume: 354.5 | |||
| Hydrophobic surface: 414.966 | Hydrophilic surface: 192.372 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
