 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC)c1ccc(cc1OC)C([NH+]1CCCC1C(O)=O)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C25H27NO4/c1-3-30-22-13-12-20(16-23(22)29-2)24(26-14-6-9-21(26)25(27)28)19-11-10-17-7-4-5-8-18(17)15-19/h4-5,7-8,10-13,15-16,21,24H,3,6,9,14H2,1-2H3,(H,27,28)/p+1/t21-,24-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.013 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.502 g/mol | logS: -5.85391 | SlogP: 3.5639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220228 | Sterimol/B1: 3.09907 | Sterimol/B2: 5.11908 | Sterimol/B3: 6.78798 | |||
| Sterimol/B4: 7.87319 | Sterimol/L: 16.1563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.863 | Positive charged surface: 489.711 | Negative charged surface: 203.301 | Volume: 409.625 | |||
| Hydrophobic surface: 591.661 | Hydrophilic surface: 111.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
