 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(C2CC3(C(CC2)C2(C(CC3)C(CCC2)(C(=O)[O-])C)C)C1)COC(=O)C |
| InChI: | InChI=1/C22H34O5/c1-14(23)27-13-22(26)12-21-10-7-16-19(2,17(21)6-5-15(22)11-21)8-4-9-20(16,3)18(24)25/h15-17,26H,4-13H2,1-3H3,(H,24,25)/p-1/t15-,16+,17-,19-,20-,21+,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=115.806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.501 g/mol | logS: -5.39494 | SlogP: 2.4434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.198885 | Sterimol/B1: 2.15285 | Sterimol/B2: 3.66323 | Sterimol/B3: 4.99561 | |||
| Sterimol/B4: 8.50803 | Sterimol/L: 15.1002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.525 | Positive charged surface: 406.195 | Negative charged surface: 180.33 | Volume: 370.375 | |||
| Hydrophobic surface: 434.394 | Hydrophilic surface: 152.131 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
|
