 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC(O)C(\C=C\C(O)(CCCCC)C)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5+,14-12+/t16-,17+,18+,19-,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=39.6974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.506 g/mol | logS: -3.624 | SlogP: 2.0983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0567242 | Sterimol/B1: 2.13568 | Sterimol/B2: 3.33591 | Sterimol/B3: 3.9652 | |||
| Sterimol/B4: 10.54 | Sterimol/L: 19.035 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.465 | Positive charged surface: 513.891 | Negative charged surface: 205.574 | Volume: 388.25 | |||
| Hydrophobic surface: 480.754 | Hydrophilic surface: 238.711 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
