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NCID-ZINC01621370

 MMsINC code: MMs02269318
Type: Neutral
Formula: C12H7Br3O
SMILES:   Brc1cc(cc(Br)c1O)-c1ccc(Br)cc1
InChI:   InChI=1/C12H7Br3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.899 g/mol  logS: -6.72048  SlogP: 5.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00324169  Sterimol/B1: 2.25657  Sterimol/B2: 2.28263  Sterimol/B3: 3.79955
  Sterimol/B4: 6.21194  Sterimol/L: 14.216 
 
 Surface and Volume Properties
  Accessible surface: 483.176  Positive charged surface: 109.02  Negative charged surface: 363.085  Volume: 257
  Hydrophobic surface: 448.822  Hydrophilic surface: 34.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.