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CHEMSTAR-ZINC03765052

 MMsINC code: MMs01085682
Type: Neutral
Formula: C7H4BrClO2
SMILES:   Brc1cc(C=O)c(O)c(Cl)c1
InChI:   InChI=1/C7H4BrClO2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4054 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: 0.0115714  Sterimol/B1: 2.22958  Sterimol/B2: 2.28976  Sterimol/B3: 3.01376
  Sterimol/B4: 6.44916  Sterimol/L: 9.58829 
 
 Surface and Volume Properties
  Accessible surface: 348.494  Positive charged surface: 116.556  Negative charged surface: 231.938  Volume: 158
  Hydrophobic surface: 249.006  Hydrophilic surface: 99.488
 
 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.