 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC(F)(F)c1cc(ccc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC(CC(O)=O)( C)C)C2=O)cc1 |
| InChI: | InChI=1/C26H26F3N3O5/c1-25(2,13-22(34)35)12-21(33)31-8-9-32-20(14-31)23(36)30-19-7-6-16(11-18(19)24(32)37)15-4-3-5-17(10-15)26(27,28)29/h3-7,10-11,20H,8-9,12-14H2,1-2H3,(H,30,36)(H,34,35)/t20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=189.493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 517.504 g/mol | logS: -6.46619 | SlogP: 4.18 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0278365 | Sterimol/B1: 3.06602 | Sterimol/B2: 3.54074 | Sterimol/B3: 4.20013 | |||
| Sterimol/B4: 6.20819 | Sterimol/L: 24.1719 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.218 | Positive charged surface: 397.914 | Negative charged surface: 340.924 | Volume: 441.625 | |||
| Hydrophobic surface: 431.438 | Hydrophilic surface: 317.78 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
