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PUBCHEM-ZINC03599119

 MMsINC code: MMs03018571
Type: Neutral
Formula: C6HBr2Cl3O
SMILES:   Brc1c(Cl)c(O)c(Cl)c(Br)c1Cl
InChI:   InChI=1/C6HBr2Cl3O/c7-1-3(9)2(8)5(11)6(12)4(1)10/h12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.24 g/mol  logS: -5.40658  SlogP: 4.8774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129337  Sterimol/B1: 2.097  Sterimol/B2: 2.35123  Sterimol/B3: 4.99867
  Sterimol/B4: 5.00539  Sterimol/L: 9.67756 
 
 Surface and Volume Properties
  Accessible surface: 382.543  Positive charged surface: 62.6947  Negative charged surface: 319.848  Volume: 194.875
  Hydrophobic surface: 341.276  Hydrophilic surface: 41.267
 
 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.