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ALFAAESAR-ZINC04529294

 MMsINC code: MMs00024894
Type: Neutral
Formula: C7H4I2O2
SMILES:   Ic1cc(I)cc(C=O)c1O
InChI:   InChI=1/C7H4I2O2/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)=32.5031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.915 g/mol  logS: -3.01208  SlogP: 2.4139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.011415  Sterimol/B1: 2.48714  Sterimol/B2: 2.53681  Sterimol/B3: 3.32856
  Sterimol/B4: 7.11844  Sterimol/L: 9.94206 
 
 Surface and Volume Properties
  Accessible surface: 373.902  Positive charged surface: 112.624  Negative charged surface: 261.278  Volume: 180.125
  Hydrophobic surface: 277.978  Hydrophilic surface: 95.924
 
 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.