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PUBCHEM-ZINC02005986

 MMsINC code: MMs02846225
Type: Neutral
Formula: C12H7Br3O
SMILES:   Brc1ccccc1Oc1cc(Br)c(Br)cc1
InChI:   InChI=1/C12H7Br3O/c13-9-6-5-8(7-11(9)15)16-12-4-2-1-3-10(12)14/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.899 g/mol  logS: -6.43876  SlogP: 5.7664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147065  Sterimol/B1: 2.54745  Sterimol/B2: 3.55103  Sterimol/B3: 4.9902
  Sterimol/B4: 6.74783  Sterimol/L: 13.5731 
 
 Surface and Volume Properties
  Accessible surface: 487.044  Positive charged surface: 138.765  Negative charged surface: 348.279  Volume: 258.125
  Hydrophobic surface: 487.044  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.