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NCID-ZINC05081272

 MMsINC code: MMs02437615
Type: Neutral
Formula: C4H8I2O2
SMILES:   ICC(O)C(O)CI
InChI:   InChI=1/C4H8I2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2H2/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.914 g/mol  logS: -2.802  SlogP: 0.5782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269604  Sterimol/B1: 2.5374  Sterimol/B2: 2.62377  Sterimol/B3: 3.23899
  Sterimol/B4: 3.56785  Sterimol/L: 12.0167 
 
 Surface and Volume Properties
  Accessible surface: 353.692  Positive charged surface: 128.6  Negative charged surface: 225.092  Volume: 160.375
  Hydrophobic surface: 291.614  Hydrophilic surface: 62.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.