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PUBCHEM-ZINC00640795

 MMsINC code: MMs02718197
Type: Neutral
Formula: C7H5Br3O2
SMILES:   Brc1c(C)c(Br)c(O)c(Br)c1O
InChI:   InChI=1/C7H5Br3O2/c1-2-3(8)6(11)5(10)7(12)4(2)9/h11-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.827 g/mol  logS: -4.09262  SlogP: 3.69372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040687  Sterimol/B1: 2.11184  Sterimol/B2: 2.49181  Sterimol/B3: 5.00022
  Sterimol/B4: 5.00127  Sterimol/L: 10.2971 
 
 Surface and Volume Properties
  Accessible surface: 393.318  Positive charged surface: 110.122  Negative charged surface: 283.196  Volume: 200.625
  Hydrophobic surface: 323.878  Hydrophilic surface: 69.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.