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


ASINEX-ZINC00296591

 MMsINC code: MMs00112327
Type: Neutral
Formula: C20H12FNO2
SMILES:   Fc1ccccc1\C=C\1/N=C(OC/1=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H12FNO2/c21-17-8-4-3-7-15(17)12-18-20(23)24-19(22-18)16-10-9-13-5-1-2-6-14(13)11-16/h1-12H/b18-12+

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)=95.5537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.319 g/mol  logS: -7.22987  SlogP: 4.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134096  Sterimol/B1: 2.77496  Sterimol/B2: 2.90489  Sterimol/B3: 3.94606
  Sterimol/B4: 4.44821  Sterimol/L: 18.3956 
 
 Surface and Volume Properties
  Accessible surface: 551.208  Positive charged surface: 277.798  Negative charged surface: 262.402  Volume: 291.125
  Hydrophobic surface: 484.401  Hydrophilic surface: 66.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.