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PUBCHEM-ZINC00176644

 MMsINC code: MMs02636531
Type: Neutral
Formula: C16H9BrFNO2
SMILES:   Brc1cc(ccc1)\C=C/1\N=C(OC\1=O)c1cc(F)ccc1
InChI:   InChI=1/C16H9BrFNO2/c17-12-5-1-3-10(7-12)8-14-16(20)21-15(19-14)11-4-2-6-13(18)9-11/h1-9H/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.155 g/mol  logS: -6.44238  SlogP: 3.9327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178679  Sterimol/B1: 2.12257  Sterimol/B2: 2.46953  Sterimol/B3: 4.0658
  Sterimol/B4: 5.11602  Sterimol/L: 17.3177 
 
 Surface and Volume Properties
  Accessible surface: 515.821  Positive charged surface: 215.26  Negative charged surface: 300.561  Volume: 270.125
  Hydrophobic surface: 451.515  Hydrophilic surface: 64.306
 
 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.