 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2(CC(OC(=O)C(C)=C)C3C(OC(=O)C3=C)\C=C(/C)\C1(O)CC2O)C |
| InChI: | InChI=1/C19H24O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,12-15,20,23H,1,4,7-8H2,2-3,5H3/b10-6-/t12-,13-,14-,15+,18-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=150.488 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.394 g/mol | logS: -2.67592 | SlogP: 1.1506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.21587 | Sterimol/B1: 3.45766 | Sterimol/B2: 3.6468 | Sterimol/B3: 5.14105 | |||
| Sterimol/B4: 6.60436 | Sterimol/L: 14.1823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.951 | Positive charged surface: 341.475 | Negative charged surface: 223.475 | Volume: 334.5 | |||
| Hydrophobic surface: 333.435 | Hydrophilic surface: 231.516 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.