 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CC2(C3C(CCC2C1=O)(C)C(CC(OC(=O)C)C3=O)C(OC)=O)C)c1ccoc1 |
| InChI: | InChI=1/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15+,16+,17-,19-,22+,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=120.335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.469 g/mol | logS: -4.5399 | SlogP: 3.0956 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.396067 | Sterimol/B1: 2.11454 | Sterimol/B2: 4.75351 | Sterimol/B3: 5.21762 | |||
| Sterimol/B4: 11.2761 | Sterimol/L: 13.8687 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.079 | Positive charged surface: 373.693 | Negative charged surface: 254.386 | Volume: 389.625 | |||
| Hydrophobic surface: 458.292 | Hydrophilic surface: 169.787 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | 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.