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ASINEX-ZINC00832138

 MMsINC code: MMs00185701
Type: Neutral
Formula: C16H9FINO2
SMILES:   Ic1ccc(cc1)C=1OC(=O)/C(/N=1)=C/c1ccc(F)cc1
InChI:   InChI=1/C16H9FINO2/c17-12-5-1-10(2-6-12)9-14-16(20)21-15(19-14)11-3-7-13(18)8-4-11/h1-9H/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.155 g/mol  logS: -6.34351  SlogP: 3.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000457289  Sterimol/B1: 2.253  Sterimol/B2: 2.463  Sterimol/B3: 4.14908
  Sterimol/B4: 6.63683  Sterimol/L: 16.2663 
 
 Surface and Volume Properties
  Accessible surface: 523.82  Positive charged surface: 198.934  Negative charged surface: 324.886  Volume: 275.25
  Hydrophobic surface: 443.683  Hydrophilic surface: 80.137
 
 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.