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APOLLO-ZINC04152229

 MMsINC code: MMs00056813
Type: Neutral
Formula: C13H9BrO2
SMILES:   Brc1ccc(cc1)\C=C\C(=O)c1occc1
InChI:   InChI=1/C13H9BrO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.117 g/mol  logS: -4.80547  SlogP: 3.9382  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.96077e-07  Sterimol/B1: 2.1656  Sterimol/B2: 2.1664  Sterimol/B3: 3.71773
  Sterimol/B4: 4.39814  Sterimol/L: 16.0013 
 
 Surface and Volume Properties
  Accessible surface: 466.44  Positive charged surface: 173.39  Negative charged surface: 293.05  Volume: 225.875
  Hydrophobic surface: 422.253  Hydrophilic surface: 44.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.