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ENAMINE-ZINC03571566

 MMsINC code: MMs01514053
Type: Neutral
Formula: C18H14FNO2
SMILES:   Fc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)CC
InChI:   InChI=1/C18H14FNO2/c1-2-12-3-5-13(6-4-12)11-16-18(21)22-17(20-16)14-7-9-15(19)10-8-14/h3-11H,2H2,1H3/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.313 g/mol  logS: -6.34113  SlogP: 3.73257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186985  Sterimol/B1: 2.08015  Sterimol/B2: 2.94276  Sterimol/B3: 3.48013
  Sterimol/B4: 8.09749  Sterimol/L: 15.4638 
 
 Surface and Volume Properties
  Accessible surface: 533.138  Positive charged surface: 276.365  Negative charged surface: 256.772  Volume: 279.25
  Hydrophobic surface: 430.647  Hydrophilic surface: 102.491
 
 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.