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IBS-ZINC00520008

 MMsINC code: MMs01744472
Type: Neutral
Formula: C20H12FNO2
SMILES:   Fc1ccc(cc1)C=1OC(=O)/C(/N=1)=C\c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H12FNO2/c21-17-9-7-15(8-10-17)19-22-18(20(23)24-19)12-13-5-6-14-3-1-2-4-16(14)11-13/h1-12H/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9089 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: 0.0171049  Sterimol/B1: 2.73419  Sterimol/B2: 2.78268  Sterimol/B3: 3.39373
  Sterimol/B4: 5.87909  Sterimol/L: 18.3122 
 
 Surface and Volume Properties
  Accessible surface: 548.237  Positive charged surface: 269.967  Negative charged surface: 267.577  Volume: 291.875
  Hydrophobic surface: 485.417  Hydrophilic surface: 62.82
 
 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
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Ions/Tautomers related molecules: no related molecules available.