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PUBCHEM-ZINC00176740

 MMsINC code: MMs02636552
Type: Neutral
Formula: C17H12FNO2
SMILES:   Fc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1cc(ccc1)C
InChI:   InChI=1/C17H12FNO2/c1-11-4-2-5-12(8-11)9-15-17(20)21-16(19-15)13-6-3-7-14(18)10-13/h2-10H,1H3/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.286 g/mol  logS: -5.82591  SlogP: 3.47862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00374431  Sterimol/B1: 2.33363  Sterimol/B2: 2.53017  Sterimol/B3: 4.35118
  Sterimol/B4: 6.43886  Sterimol/L: 15.784 
 
 Surface and Volume Properties
  Accessible surface: 509.277  Positive charged surface: 251.312  Negative charged surface: 257.965  Volume: 263.125
  Hydrophobic surface: 430.55  Hydrophilic surface: 78.727
 
 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.