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


PUBCHEM-ZINC00332009

 MMsINC code: MMs02656868
Type: Neutral
Formula: C7H8FNO2
SMILES:   Fc1cc(OCC)c[n+]([O-])c1
InChI:   InChI=1/C7H8FNO2/c1-2-11-7-3-6(8)4-9(10)5-7/h3-5H,2H2,1H3

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)=22.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.144 g/mol  logS: -1.1326  SlogP: 0.8578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262064  Sterimol/B1: 2.37559  Sterimol/B2: 2.37636  Sterimol/B3: 3.68216
  Sterimol/B4: 4.68267  Sterimol/L: 11.0216 
 
 Surface and Volume Properties
  Accessible surface: 335.486  Positive charged surface: 169.893  Negative charged surface: 165.593  Volume: 142.75
  Hydrophobic surface: 261.365  Hydrophilic surface: 74.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.