 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC(O)CCc1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(=O)[O-] |
| InChI: | InChI=1/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)/p-1/t18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=78.1546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.427 g/mol | logS: -5.51329 | SlogP: 2.72007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0372706 | Sterimol/B1: 2.97038 | Sterimol/B2: 3.90769 | Sterimol/B3: 4.32977 | |||
| Sterimol/B4: 5.22534 | Sterimol/L: 21.4262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.647 | Positive charged surface: 397.612 | Negative charged surface: 257.035 | Volume: 351.125 | |||
| Hydrophobic surface: 479.461 | Hydrophilic surface: 175.186 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
