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NCID-ZINC01586467

 MMsINC code: MMs02242570
Type: Neutral
Formula: C8H6BrClO2
SMILES:   Brc1ccc(OC(=O)CCl)cc1
InChI:   InChI=1/C8H6BrClO2/c9-6-1-3-7(4-2-6)12-8(11)5-10/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.491 g/mol  logS: -3.58671  SlogP: 2.5933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495644  Sterimol/B1: 2.14389  Sterimol/B2: 2.67316  Sterimol/B3: 3.78434
  Sterimol/B4: 4.86083  Sterimol/L: 13.3189 
 
 Surface and Volume Properties
  Accessible surface: 392.355  Positive charged surface: 141.957  Negative charged surface: 250.397  Volume: 178.5
  Hydrophobic surface: 286.353  Hydrophilic surface: 106.002
 
 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.