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PUBCHEM-ZINC00445747

 MMsINC code: MMs02684990
Type: Neutral
Formula: C18H14FNO2
SMILES:   Fc1ccc(cc1)C=1OC(=O)/C(/N=1)=C\c1cc(ccc1C)C
InChI:   InChI=1/C18H14FNO2/c1-11-3-4-12(2)14(9-11)10-16-18(21)22-17(20-16)13-5-7-15(19)8-6-13/h3-10H,1-2H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.313 g/mol  logS: -6.29983  SlogP: 3.78704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293813  Sterimol/B1: 2.05676  Sterimol/B2: 2.27735  Sterimol/B3: 3.40392
  Sterimol/B4: 7.681  Sterimol/L: 16.5996 
 
 Surface and Volume Properties
  Accessible surface: 529.98  Positive charged surface: 290.09  Negative charged surface: 239.889  Volume: 279.75
  Hydrophobic surface: 464.923  Hydrophilic surface: 65.057
 
 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.