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OAKWOOD-ZINC02511010

 MMsINC code: MMs02543996
Type: Neutral
Formula: C8H6BrClO2
SMILES:   BrCC(=O)c1cc(Cl)ccc1O
InChI:   InChI=1/C8H6BrClO2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.491 g/mol  logS: -3.15566  SlogP: 2.6232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025243  Sterimol/B1: 2.3114  Sterimol/B2: 2.43532  Sterimol/B3: 4.7087
  Sterimol/B4: 4.73764  Sterimol/L: 11.6596 
 
 Surface and Volume Properties
  Accessible surface: 378.775  Positive charged surface: 137.211  Negative charged surface: 241.564  Volume: 177.625
  Hydrophobic surface: 216.222  Hydrophilic surface: 162.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.