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ACROSORGANICS-ZINC00122906

 MMsINC code: MMs00004313
Type: Neutral
Formula: C7H4BrClO2
SMILES:   Brc1cc(Cl)cc(C=O)c1O
InChI:   InChI=1/C7H4BrClO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.464 g/mol  logS: -2.85372  SlogP: 2.6206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0116301  Sterimol/B1: 2.16066  Sterimol/B2: 2.35143  Sterimol/B3: 2.99265
  Sterimol/B4: 6.62528  Sterimol/L: 9.17581 
 
 Surface and Volume Properties
  Accessible surface: 346.664  Positive charged surface: 116.721  Negative charged surface: 229.943  Volume: 159.25
  Hydrophobic surface: 249.975  Hydrophilic surface: 96.689
 
 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.