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PUBCHEM-ZINC06094409

 MMsINC code: MMs03540554
Type: Neutral
Formula: C12H5Br3O
SMILES:   Brc1cc2c3c(oc2cc1Br)cc(Br)cc3
InChI:   InChI=1/C12H5Br3O/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)16-11(7)3-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7354 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: 1.11911e-07  Sterimol/B1: 2.16538  Sterimol/B2: 2.16764  Sterimol/B3: 3.31247
  Sterimol/B4: 5.01718  Sterimol/L: 14.8393 
 
 Surface and Volume Properties
  Accessible surface: 466.771  Positive charged surface: 112.696  Negative charged surface: 341.604  Volume: 247.5
  Hydrophobic surface: 454.183  Hydrophilic surface: 12.588
 
 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.