 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1CCC2C1(CCC(=O)C2CC\C=C\C(\O)=C\C(=O)C(=O)[O-])C |
| InChI: | InChI=1/C18H22O6/c1-18-9-8-14(20)12(13(18)6-7-16(18)22)5-3-2-4-11(19)10-15(21)17(23)24/h2,4,10,12-13,19H,3,5-9H2,1H3,(H,23,24)/p-1/b4-2+,11-10-/t12-,13+,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=60.7976 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.36 g/mol | logS: -2.17986 | SlogP: 1.0482 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0757775 | Sterimol/B1: 2.48582 | Sterimol/B2: 4.02878 | Sterimol/B3: 4.97296 | |||
| Sterimol/B4: 4.99132 | Sterimol/L: 18.6612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.908 | Positive charged surface: 325.523 | Negative charged surface: 250.386 | Volume: 311.75 | |||
| Hydrophobic surface: 329.345 | Hydrophilic surface: 246.563 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
