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


PUBCHEM-ZINC00176671

 MMsINC code: MMs02636538
Type: Neutral
Formula: C20H12FNO2
SMILES:   Fc1cc(ccc1)C=1OC(=O)/C(/N=1)=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H12FNO2/c21-16-9-4-8-15(11-16)19-22-18(20(23)24-19)12-14-7-3-6-13-5-1-2-10-17(13)14/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)=98.3701 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: 0.0245249  Sterimol/B1: 2.17387  Sterimol/B2: 3.31659  Sterimol/B3: 3.58002
  Sterimol/B4: 6.44426  Sterimol/L: 17.2986 
 
 Surface and Volume Properties
  Accessible surface: 538.911  Positive charged surface: 268.21  Negative charged surface: 258.812  Volume: 291.625
  Hydrophobic surface: 474.586  Hydrophilic surface: 64.325
 
 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.