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NCID-ZINC01694636

 MMsINC code: MMs02325804
Type: Neutral
Formula: C8H6BrCl3O
SMILES:   BrCCOc1cc(Cl)c(Cl)cc1Cl
InChI:   InChI=1/C8H6BrCl3O/c9-1-2-13-8-4-6(11)5(10)3-7(8)12/h3-4H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.398 g/mol  logS: -4.73166  SlogP: 4.4205  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0389743  Sterimol/B1: 2.49239  Sterimol/B2: 3.66201  Sterimol/B3: 3.96906
  Sterimol/B4: 6.04268  Sterimol/L: 12.6864 
 
 Surface and Volume Properties
  Accessible surface: 428.112  Positive charged surface: 127.155  Negative charged surface: 300.957  Volume: 208
  Hydrophobic surface: 339.47  Hydrophilic surface: 88.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.