 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1Cc2n(c(cc2C1\C=C/C(O)CCCCC)CCCC(O)=O)-c1ccccc1 |
| InChI: | InChI=1/C25H33NO4/c1-2-3-5-12-20(27)14-15-21-22-16-19(11-8-13-25(29)30)26(23(22)17-24(21)28)18-9-6-4-7-10-18/h4,6-7,9-10,14-16,20-21,24,27-28H,2-3,5,8,11-13,17H2,1H3,(H,29,30)/b15-14-/t20-,21+,24-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=123.027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.542 g/mol | logS: -4.23521 | SlogP: 4.38254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0884743 | Sterimol/B1: 2.50899 | Sterimol/B2: 6.39239 | Sterimol/B3: 6.46245 | |||
| Sterimol/B4: 6.63788 | Sterimol/L: 19.0764 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.225 | Positive charged surface: 534.192 | Negative charged surface: 227.033 | Volume: 425.875 | |||
| Hydrophobic surface: 538.6 | Hydrophilic surface: 222.625 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
|
