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NCID-ZINC04722385

 MMsINC code: MMs02397607
Type: Neutral
Formula: C6H10I2O2
SMILES:   ICC1OC(COC1)CI
InChI:   InChI=1/C6H10I2O2/c7-1-5-3-9-4-6(2-8)10-5/h5-6H,1-4H2/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.952 g/mol  logS: -3.6412  SlogP: 1.6404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215017  Sterimol/B1: 2.17968  Sterimol/B2: 2.68886  Sterimol/B3: 3.20356
  Sterimol/B4: 6.7829  Sterimol/L: 9.32055 
 
 Surface and Volume Properties
  Accessible surface: 367.316  Positive charged surface: 184.377  Negative charged surface: 182.939  Volume: 188
  Hydrophobic surface: 348.783  Hydrophilic surface: 18.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.