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


PUBCHEM-ZINC06068773

 MMsINC code: MMs03521668
Type: Neutral
Formula: C8H8FNO2
SMILES:   Fc1nc(C)c(O)c(C=O)c1C
InChI:   InChI=1/C8H8FNO2/c1-4-6(3-11)7(12)5(2)10-8(4)9/h3,12H,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)=42.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.155 g/mol  logS: -0.851  SlogP: 1.35564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0380453  Sterimol/B1: 2.41247  Sterimol/B2: 2.50449  Sterimol/B3: 3.79014
  Sterimol/B4: 5.36035  Sterimol/L: 9.68534 
 
 Surface and Volume Properties
  Accessible surface: 333.594  Positive charged surface: 203.601  Negative charged surface: 129.993  Volume: 150
  Hydrophobic surface: 215.655  Hydrophilic surface: 117.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.