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PUBCHEM-ZINC05783800

 MMsINC code: MMs03384469
Type: Neutral
Formula: C6H2BrCl3O
SMILES:   Brc1cc(Cl)c(O)c(Cl)c1Cl
InChI:   InChI=1/C6H2BrCl3O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.344 g/mol  logS: -4.31619  SlogP: 4.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132229  Sterimol/B1: 2.22738  Sterimol/B2: 2.32408  Sterimol/B3: 3.1595
  Sterimol/B4: 6.26622  Sterimol/L: 9.86973 
 
 Surface and Volume Properties
  Accessible surface: 361.383  Positive charged surface: 71.5326  Negative charged surface: 289.85  Volume: 169.375
  Hydrophobic surface: 320.578  Hydrophilic surface: 40.805
 
 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.