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PUBCHEM-ZINC06091049

 MMsINC code: MMs03537016
Type: Neutral
Formula: C6H2Br2Cl2O
SMILES:   Brc1c(Cl)c(O)c(Br)cc1Cl
InChI:   InChI=1/C6H2Br2Cl2O/c7-2-1-3(9)4(8)5(10)6(2)11/h1,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.795 g/mol  logS: -4.67229  SlogP: 4.224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132193  Sterimol/B1: 2.21176  Sterimol/B2: 2.30579  Sterimol/B3: 3.07828
  Sterimol/B4: 6.42614  Sterimol/L: 9.56607 
 
 Surface and Volume Properties
  Accessible surface: 370.575  Positive charged surface: 68.9992  Negative charged surface: 301.575  Volume: 180.375
  Hydrophobic surface: 333.011  Hydrophilic surface: 37.564
 
 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.