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


CHEMBRIDGE-ZINC00119007

 MMsINC code: MMs00589246
Type: Neutral
Formula: C13H11FO4
SMILES:   Fc1ccccc1C=C1C(OC(OC1=O)(C)C)=O
InChI:   InChI=1/C13H11FO4/c1-13(2)17-11(15)9(12(16)18-13)7-8-5-3-4-6-10(8)14/h3-7H,1-2H3

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)=57.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.225 g/mol  logS: -3.84439  SlogP: 2.0452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704737  Sterimol/B1: 2.15929  Sterimol/B2: 4.3151  Sterimol/B3: 4.40241
  Sterimol/B4: 4.51514  Sterimol/L: 13.2341 
 
 Surface and Volume Properties
  Accessible surface: 436.161  Positive charged surface: 219.329  Negative charged surface: 216.831  Volume: 218.625
  Hydrophobic surface: 310.186  Hydrophilic surface: 125.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.