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SIAL-ZINC04799365

 MMsINC code: MMs03925833
Type: Neutral
Formula: C12H7Br3O
SMILES:   Brc1cc(Br)cc(-c2ccc(Br)cc2)c1O
InChI:   InChI=1/C12H7Br3O/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1905 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: 0.0573929  Sterimol/B1: 2.50836  Sterimol/B2: 3.73253  Sterimol/B3: 3.86296
  Sterimol/B4: 5.80575  Sterimol/L: 13.6467 
 
 Surface and Volume Properties
  Accessible surface: 488.453  Positive charged surface: 121.383  Negative charged surface: 361.783  Volume: 258.625
  Hydrophobic surface: 459.623  Hydrophilic surface: 28.83
 
 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.