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


ASINEX-ZINC00315793

 MMsINC code: MMs00117057
Type: Neutral
Formula: C20H12FNO2
SMILES:   Fc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H12FNO2/c21-16-10-8-14(9-11-16)19-22-18(20(23)24-19)12-15-6-3-5-13-4-1-2-7-17(13)15/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)=103.526 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: 0.00558064  Sterimol/B1: 2.097  Sterimol/B2: 2.97107  Sterimol/B3: 4.59742
  Sterimol/B4: 5.92715  Sterimol/L: 16.9597 
 
 Surface and Volume Properties
  Accessible surface: 541.376  Positive charged surface: 247.923  Negative charged surface: 283.072  Volume: 293.375
  Hydrophobic surface: 460.897  Hydrophilic surface: 80.479
 
 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.