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ASINEX-ZINC00844826

 MMsINC code: MMs00189476
Type: Neutral
Formula: C16H9FINO2
SMILES:   Ic1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccccc1F
InChI:   InChI=1/C16H9FINO2/c17-13-7-2-1-4-10(13)9-14-16(20)21-15(19-14)11-5-3-6-12(18)8-11/h1-9H/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7857 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: 0.00365506  Sterimol/B1: 2.17798  Sterimol/B2: 2.58491  Sterimol/B3: 4.37158
  Sterimol/B4: 7.84236  Sterimol/L: 14.7726 
 
 Surface and Volume Properties
  Accessible surface: 521.454  Positive charged surface: 200.551  Negative charged surface: 320.902  Volume: 276.75
  Hydrophobic surface: 443.24  Hydrophilic surface: 78.214
 
 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.