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PUBCHEM-ZINC02580767

 MMsINC code: MMs02903922
Type: Neutral
Formula: C7H6BrIO
SMILES:   Ic1cc(Br)c(OC)cc1
InChI:   InChI=1/C7H6BrIO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.932 g/mol  logS: -3.51717  SlogP: 3.0623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207512  Sterimol/B1: 2.37349  Sterimol/B2: 2.3769  Sterimol/B3: 3.80012
  Sterimol/B4: 5.48596  Sterimol/L: 11.729 
 
 Surface and Volume Properties
  Accessible surface: 375.539  Positive charged surface: 142.069  Negative charged surface: 233.469  Volume: 176.125
  Hydrophobic surface: 372.46  Hydrophilic surface: 3.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.