 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2=CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/p-1/t15-,17+,18-,19+,20+,21-,23+,24-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=109.69 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.557 g/mol | logS: -7.46017 | SlogP: 4.0925 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110549 | Sterimol/B1: 2.64889 | Sterimol/B2: 2.75284 | Sterimol/B3: 5.43728 | |||
| Sterimol/B4: 5.81363 | Sterimol/L: 18.3426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.871 | Positive charged surface: 424.24 | Negative charged surface: 186.632 | Volume: 392.625 | |||
| Hydrophobic surface: 426.946 | Hydrophilic surface: 183.925 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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 | ||||
|
