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PUBCHEM-ZINC00403495

 MMsINC code: MMs02676534
Type: Neutral
Formula: C6H2BrCl3O
SMILES:   Brc1c(O)c(Cl)cc(Cl)c1Cl
InChI:   InChI=1/C6H2BrCl3O/c7-4-5(10)2(8)1-3(9)6(4)11/h1,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6952 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: 0.0134895  Sterimol/B1: 2.19592  Sterimol/B2: 2.31518  Sterimol/B3: 3.18963
  Sterimol/B4: 6.51286  Sterimol/L: 9.6063 
 
 Surface and Volume Properties
  Accessible surface: 357.974  Positive charged surface: 70.3255  Negative charged surface: 287.648  Volume: 170.25
  Hydrophobic surface: 320.314  Hydrophilic surface: 37.66
 
 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.