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ASINEX-ZINC00176673

 MMsINC code: MMs00085170
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-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.626 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: 0.00557459  Sterimol/B1: 2.097  Sterimol/B2: 2.96815  Sterimol/B3: 4.59836
  Sterimol/B4: 5.9247  Sterimol/L: 16.8615 
 
 Surface and Volume Properties
  Accessible surface: 542.636  Positive charged surface: 249.094  Negative charged surface: 283.162  Volume: 292.625
  Hydrophobic surface: 462.158  Hydrophilic surface: 80.478
 
 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.