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ALFAAESAR-ZINC04575735

MMsINC code: MMs00024918

Type: Neutral
Formula: C7H4I2O2
SMILES:   Ic1cc(cc(I)c1O)C=O
InChI:   InChI=1/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.8186 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: 0.00931967  Sterimol/B1: 2.24464  Sterimol/B2: 2.47217  Sterimol/B3: 4.12547
  Sterimol/B4: 6.62439  Sterimol/L: 9.73768 
 
 Surface and Volume Properties
  Accessible surface: 377.37  Positive charged surface: 117.221  Negative charged surface: 260.149  Volume: 178.5
  Hydrophobic surface: 282.304  Hydrophilic surface: 95.066
 
 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.