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


NCID-ZINC01595339

 MMsINC code: MMs02249668
Type: Ionized
Formula: C9H5FNO2-
SMILES:   Fc1cc(CC#N)c(cc1)C(=O)[O-]
InChI:   InChI=1/C9H6FNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13)/p-1

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)=30.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.142 g/mol  logS: -2.32211  SlogP: 0.255254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996639  Sterimol/B1: 2.77785  Sterimol/B2: 3.50265  Sterimol/B3: 3.88668
  Sterimol/B4: 5.17729  Sterimol/L: 10.1043 
 
 Surface and Volume Properties
  Accessible surface: 341.541  Positive charged surface: 146.949  Negative charged surface: 194.592  Volume: 155.5
  Hydrophobic surface: 193.108  Hydrophilic surface: 148.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02249667
NCID-ZINC01595339