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PUBCHEM-ZINC01256974

 MMsINC code: MMs02791495
Type: Neutral
Formula: C13H9BrO
SMILES:   Brc1cc(ccc1)-c1ccc(cc1)C=O
InChI:   InChI=1/C13H9BrO/c14-13-3-1-2-12(8-13)11-6-4-10(9-15)5-7-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.118 g/mol  logS: -4.90776  SlogP: 3.9286  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.11763e-07  Sterimol/B1: 2.1638  Sterimol/B2: 2.1682  Sterimol/B3: 2.43284
  Sterimol/B4: 6.17351  Sterimol/L: 13.4317 
 
 Surface and Volume Properties
  Accessible surface: 427.808  Positive charged surface: 166.257  Negative charged surface: 250.479  Volume: 215.875
  Hydrophobic surface: 365.912  Hydrophilic surface: 61.896
 
 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.