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PUBCHEM-ZINC00678706

 MMsINC code: MMs02726062
Type: Neutral
Formula: C17H11FINO2
SMILES:   Ic1cc(ccc1C)C=1OC(=O)/C(/N=1)=C/c1ccccc1F
InChI:   InChI=1/C17H11FINO2/c1-10-6-7-12(8-14(10)19)16-20-15(17(21)22-16)9-11-4-2-3-5-13(11)18/h2-9H,1H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.182 g/mol  logS: -6.50398  SlogP: 4.08322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171962  Sterimol/B1: 2.65485  Sterimol/B2: 3.11191  Sterimol/B3: 3.68204
  Sterimol/B4: 5.22691  Sterimol/L: 17.2271 
 
 Surface and Volume Properties
  Accessible surface: 544.911  Positive charged surface: 244.229  Negative charged surface: 300.682  Volume: 291.5
  Hydrophobic surface: 477.468  Hydrophilic surface: 67.443
 
 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.