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


NCID-ZINC01584800

 MMsINC code: MMs02241358
Type: Neutral
Formula: C6H6FNO
SMILES:   Fc1cc(OC)ncc1
InChI:   InChI=1/C6H6FNO/c1-9-6-4-5(7)2-3-8-6/h2-4H,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)=9.13257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.118 g/mol  logS: -0.78336  SlogP: 1.2293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02315  Sterimol/B1: 2.37503  Sterimol/B2: 2.37507  Sterimol/B3: 3.87892
  Sterimol/B4: 3.93973  Sterimol/L: 9.76363 
 
 Surface and Volume Properties
  Accessible surface: 291.292  Positive charged surface: 202.953  Negative charged surface: 88.3387  Volume: 115.5
  Hydrophobic surface: 266.626  Hydrophilic surface: 24.666
 
 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.