logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


MAYBRIDGE-ZINC04228064

 MMsINC code: MMs02162565
Type: Neutral
Formula: C7H3F3O5
SMILES:   FC(F)(F)c1occ(C(O)=O)c1C(O)=O
InChI:   InChI=1/C7H3F3O5/c8-7(9,10)4-3(6(13)14)2(1-15-4)5(11)12/h1H,(H,11,12)(H,13,14)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=15.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.09 g/mol  logS: -2.1318  SlogP: 2.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668568  Sterimol/B1: 2.23794  Sterimol/B2: 2.51225  Sterimol/B3: 3.21448
  Sterimol/B4: 6.38316  Sterimol/L: 10.3565 
 
 Surface and Volume Properties
  Accessible surface: 349.843  Positive charged surface: 108.055  Negative charged surface: 241.788  Volume: 148.875
  Hydrophobic surface: 63.1777  Hydrophilic surface: 286.6653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02162566
MAYBRIDGE-ZINC04228064