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PUBCHEM-ZINC05844207

 MMsINC code: MMs03412538
Type: Neutral
Formula: C12H5Br3O
SMILES:   Brc1cc2c3cc(Br)ccc3oc2cc1Br
InChI:   InChI=1/C12H5Br3O/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.883 g/mol  logS: -7.94806  SlogP: 5.8735  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22288e-07  Sterimol/B1: 2.165  Sterimol/B2: 2.16803  Sterimol/B3: 3.51114
  Sterimol/B4: 4.95636  Sterimol/L: 13.9877 
 
 Surface and Volume Properties
  Accessible surface: 466.866  Positive charged surface: 112.571  Negative charged surface: 342.021  Volume: 246.25
  Hydrophobic surface: 454.174  Hydrophilic surface: 12.692
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.