 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1ccc(cc1)C1CC(CC)C(CC1)CCCCC |
| InChI: | InChI=1/C20H30O2/c1-3-5-6-7-16-10-13-19(14-15(16)4-2)17-8-11-18(12-9-17)20(21)22/h8-9,11-12,15-16,19H,3-7,10,13-14H2,1-2H3,(H,21,22)/p-1/t15-,16-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=46.0261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.45 g/mol | logS: -8.16925 | SlogP: 4.5403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.056708 | Sterimol/B1: 2.74798 | Sterimol/B2: 3.7158 | Sterimol/B3: 3.91254 | |||
| Sterimol/B4: 7.41035 | Sterimol/L: 19.5636 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.682 | Positive charged surface: 416.039 | Negative charged surface: 193.643 | Volume: 333.125 | |||
| Hydrophobic surface: 480.199 | Hydrophilic surface: 129.483 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
