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APOLLO-ZINC02013305

 MMsINC code: MMs00050110
Type: Neutral
Formula: C7H4BrClO2
SMILES:   Brc1cc(Cl)ccc1C(O)=O
InChI:   InChI=1/C7H4BrClO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.464 g/mol  logS: -3.17896  SlogP: 2.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.36891e-07  Sterimol/B1: 2.16428  Sterimol/B2: 2.16772  Sterimol/B3: 2.46161
  Sterimol/B4: 6.40327  Sterimol/L: 11.0396 
 
 Surface and Volume Properties
  Accessible surface: 342.269  Positive charged surface: 113.219  Negative charged surface: 229.051  Volume: 158
  Hydrophobic surface: 260.061  Hydrophilic surface: 82.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00050111
APOLLO-ZINC02013305