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ASINEX-ZINC04471756

 MMsINC code: MMs00339221
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-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0608 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: 0.0022554  Sterimol/B1: 2.32224  Sterimol/B2: 2.45897  Sterimol/B3: 3.49286
  Sterimol/B4: 7.0576  Sterimol/L: 17.0754 
 
 Surface and Volume Properties
  Accessible surface: 541.903  Positive charged surface: 255.388  Negative charged surface: 276.133  Volume: 292.375
  Hydrophobic surface: 461.658  Hydrophilic surface: 80.245
 
 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.