 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCOC12CC1CC(=O)C3C4CCC(C(CCC(=O)[O-])C)C4(C)C(=O)CC3C1(CC2 )C |
| InChI: | InChI=1/C26H38O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-19,23H,4-14H2,1-3H3,(H,29,30)/p-1/t15-,16+,17+,18-,19+,23+,24-,25+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=119.484 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.576 g/mol | logS: -5.03374 | SlogP: 2.9126 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0751944 | Sterimol/B1: 2.95997 | Sterimol/B2: 3.33778 | Sterimol/B3: 4.71054 | |||
| Sterimol/B4: 6.75454 | Sterimol/L: 19.304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.152 | Positive charged surface: 471.881 | Negative charged surface: 192.271 | Volume: 434.125 | |||
| Hydrophobic surface: 473.813 | Hydrophilic surface: 190.339 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
