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


AURORAFEINCHEMIE-ZINC04334922

 MMsINC code: MMs00469500
Type: Neutral
Formula: C12H12FNO2
SMILES:   Fc1ccc(N\C(\C)=C\2/CCOC/2=O)cc1
InChI:   InChI=1/C12H12FNO2/c1-8(11-6-7-16-12(11)15)14-10-4-2-9(13)3-5-10/h2-5,14H,6-7H2,1H3/b11-8-

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)=57.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.231 g/mol  logS: -2.50357  SlogP: 2.4585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137028  Sterimol/B1: 2.159  Sterimol/B2: 2.28942  Sterimol/B3: 4.88866
  Sterimol/B4: 5.7763  Sterimol/L: 13.0903 
 
 Surface and Volume Properties
  Accessible surface: 413.657  Positive charged surface: 245.48  Negative charged surface: 168.177  Volume: 204.875
  Hydrophobic surface: 341.323  Hydrophilic surface: 72.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00469501
AURORAFEINCHEMIE-ZINC04334922