 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2c(C3C(CC=C(C3)C(=O)[O-])C1(C)C)c(O)cc(c2)CCCCC |
| InChI: | InChI=1/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)/p-1/t15-,16+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=57.6113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.443 g/mol | logS: -5.08167 | SlogP: 3.46577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0867466 | Sterimol/B1: 3.77906 | Sterimol/B2: 3.79991 | Sterimol/B3: 5.45768 | |||
| Sterimol/B4: 5.94933 | Sterimol/L: 16.7574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.874 | Positive charged surface: 408.383 | Negative charged surface: 204.491 | Volume: 348.375 | |||
| Hydrophobic surface: 420.282 | Hydrophilic surface: 192.592 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
