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CHEMBRIDGE-ZINC04754665

 MMsINC code: MMs00784338
Type: Neutral
Formula: C10H9BrO2
SMILES:   Brc1cc(\C=C(/C=O)\C)c(O)cc1
InChI:   InChI=1/C10H9BrO2/c1-7(6-12)4-8-5-9(11)2-3-10(8)13/h2-6,13H,1H3/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.084 g/mol  logS: -2.6422  SlogP: 2.7569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660027  Sterimol/B1: 2.13143  Sterimol/B2: 3.66987  Sterimol/B3: 4.16831
  Sterimol/B4: 5.65989  Sterimol/L: 11.5075 
 
 Surface and Volume Properties
  Accessible surface: 388.975  Positive charged surface: 177.451  Negative charged surface: 211.524  Volume: 190.375
  Hydrophobic surface: 284.135  Hydrophilic surface: 104.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.