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PUBCHEM-ZINC02013503

 MMsINC code: MMs02850620
Type: Neutral
Formula: C6H3Br3O
SMILES:   Brc1c(O)cc(Br)cc1Br
InChI:   InChI=1/C6H3Br3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.801 g/mol  logS: -4.2941  SlogP: 3.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139487  Sterimol/B1: 2.2105  Sterimol/B2: 2.34471  Sterimol/B3: 2.80881
  Sterimol/B4: 6.77883  Sterimol/L: 9.48877 
 
 Surface and Volume Properties
  Accessible surface: 367.47  Positive charged surface: 75.4345  Negative charged surface: 292.035  Volume: 178.625
  Hydrophobic surface: 324.238  Hydrophilic surface: 43.232
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.