 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(C2C3CCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C)CC |
| InChI: | InChI=1/C26H44O4/c1-5-26(30)15-17-14-18(27)10-12-24(17,3)21-11-13-25(4)19(7-8-20(25)23(21)26)16(2)6-9-22(28)29/h16-21,23,27,30H,5-15H2,1-4H3,(H,28,29)/p-1/t16-,17+,18-,19+,20+,21+,23+,24+,25-,26-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=113.956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.626 g/mol | logS: -7.05328 | SlogP: 3.9234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.204014 | Sterimol/B1: 2.5486 | Sterimol/B2: 3.3533 | Sterimol/B3: 6.07592 | |||
| Sterimol/B4: 9.69694 | Sterimol/L: 16.4216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.62 | Positive charged surface: 464.404 | Negative charged surface: 192.216 | Volume: 441.75 | |||
| Hydrophobic surface: 434.117 | Hydrophilic surface: 222.503 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
