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ACROSORGANICS-ZINC00404311

 MMsINC code: MMs00007683
Type: Neutral
Formula: C12H9BrO
SMILES:   Brc1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.107 g/mol  logS: -4.25798  SlogP: 4.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131771  Sterimol/B1: 3.11999  Sterimol/B2: 3.60278  Sterimol/B3: 3.67047
  Sterimol/B4: 4.74872  Sterimol/L: 13.5328 
 
 Surface and Volume Properties
  Accessible surface: 415.123  Positive charged surface: 179.936  Negative charged surface: 235.187  Volume: 205.75
  Hydrophobic surface: 415.123  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.