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NCID-ZINC04995774

 MMsINC code: MMs02426266
Type: Neutral
Formula: C6H10I2O2
SMILES:   ICC1OCC(OC1)CI
InChI:   InChI=1/C6H10I2O2/c7-1-5-3-10-6(2-8)4-9-5/h5-6H,1-4H2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7575 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: 0.214748  Sterimol/B1: 2.39436  Sterimol/B2: 3.28292  Sterimol/B3: 3.9101
  Sterimol/B4: 4.69296  Sterimol/L: 11.9491 
 
 Surface and Volume Properties
  Accessible surface: 383.622  Positive charged surface: 175.237  Negative charged surface: 208.385  Volume: 187.375
  Hydrophobic surface: 367.283  Hydrophilic surface: 16.339
 
 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.