 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/COC(=O)C)\C)CC1(OC1)C1C2C(=CC1 O)C |
| InChI: | InChI=1/C22H26O8/c1-10(5-6-27-13(4)23)20(25)29-15-8-22(9-28-22)18-14(24)7-11(2)16(18)19-17(15)12(3)21(26)30-19/h5,7,14-19,24H,3,6,8-9H2,1-2,4H3/b10-5+/t14-,15-,16-,17-,18+,19-,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=100.12 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.442 g/mol | logS: -3.01374 | SlogP: 1.2313 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0962622 | Sterimol/B1: 2.55621 | Sterimol/B2: 4.23794 | Sterimol/B3: 5.92901 | |||
| Sterimol/B4: 7.11676 | Sterimol/L: 18.5819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.853 | Positive charged surface: 383.521 | Negative charged surface: 280.333 | Volume: 381.625 | |||
| Hydrophobic surface: 423.318 | Hydrophilic surface: 240.535 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.