 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CC2C3(C(C=C2C(=O)[O-])C(C)C(=C3)C)C(O)(CO)C1=O |
| InChI: | InChI=1/C15H18O6/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,16,20H,5-6H2,1-2H3,(H,17,18)/p-1/t8-,10+,11-,14-,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=146.694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.295 g/mol | logS: -1.50266 | SlogP: -1.2287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.309305 | Sterimol/B1: 3.00337 | Sterimol/B2: 3.64334 | Sterimol/B3: 4.65723 | |||
| Sterimol/B4: 7.23631 | Sterimol/L: 11.2238 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.482 | Positive charged surface: 274.732 | Negative charged surface: 183.75 | Volume: 262 | |||
| Hydrophobic surface: 225.676 | Hydrophilic surface: 232.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
