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INDOFINE-ZINC02581720

 MMsINC code: MMs02091700
Type: Neutral
Formula: C8H6BrClO2
SMILES:   Brc1cc(C(=O)C)c(O)c(Cl)c1
InChI:   InChI=1/C8H6BrClO2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.491 g/mol  logS: -3.15988  SlogP: 3.0107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262041  Sterimol/B1: 2.33884  Sterimol/B2: 2.40844  Sterimol/B3: 4.54955
  Sterimol/B4: 5.30112  Sterimol/L: 10.6862 
 
 Surface and Volume Properties
  Accessible surface: 373.572  Positive charged surface: 131.678  Negative charged surface: 241.893  Volume: 175.5
  Hydrophobic surface: 302.615  Hydrophilic surface: 70.957
 
 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.