 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(c1ccccc1C(O)=O)c1ccc(cc1N/C(/O)=C/C(=O)c1ccccc1OCC(CCCC)CC )C(O)=O |
| InChI: | InChI=1/C31H33NO7S/c1-3-5-10-20(4-2)19-39-26-13-8-6-11-22(26)25(33)18-29(34)32-24-17-21(30(35)36)15-16-28(24)40-27-14-9-7-12-23(27)31(37)38/h6-9,11-18,20,32,34H,3-5,10,19H2,1-2H3,(H,35,36)(H,37,38)/b29-18-/t20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=158.994 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 563.671 g/mol | logS: -9.14252 | SlogP: 7.5236 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.123816 | Sterimol/B1: 4.09649 | Sterimol/B2: 6.1864 | Sterimol/B3: 6.74225 | |||
| Sterimol/B4: 7.54722 | Sterimol/L: 20.5261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 917.693 | Positive charged surface: 569.624 | Negative charged surface: 348.069 | Volume: 531.125 | |||
| Hydrophobic surface: 625.744 | Hydrophilic surface: 291.949 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
