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PUBCHEM-ZINC00027026

 MMsINC code: MMs02627019
Type: Neutral
Formula: C16H14FNO2
SMILES:   Fc1cc2c(NC(=O)C(CC)=C2OC#CC2CC2)cc1
InChI:   InChI=1/C16H14FNO2/c1-2-12-15(20-8-7-10-3-4-10)13-9-11(17)5-6-14(13)18-16(12)19/h5-6,9-10H,2-4H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.291 g/mol  logS: -4.95718  SlogP: 3.28641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930087  Sterimol/B1: 2.41822  Sterimol/B2: 2.57534  Sterimol/B3: 4.32906
  Sterimol/B4: 9.46881  Sterimol/L: 12.7025 
 
 Surface and Volume Properties
  Accessible surface: 502.465  Positive charged surface: 301.452  Negative charged surface: 201.013  Volume: 261.25
  Hydrophobic surface: 376.459  Hydrophilic surface: 126.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.