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NCID-ZINC05502138

 MMsINC code: MMs02468926
Type: Neutral
Formula: C5H10I2O2
SMILES:   ICC(O)CC(O)CI
InChI:   InChI=1/C5H10I2O2/c6-2-4(8)1-5(9)3-7/h4-5,8-9H,1-3H2/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.941 g/mol  logS: -3.00377  SlogP: 0.9683  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176153  Sterimol/B1: 2.11434  Sterimol/B2: 3.27144  Sterimol/B3: 3.27162
  Sterimol/B4: 3.61788  Sterimol/L: 13.1836 
 
 Surface and Volume Properties
  Accessible surface: 385.507  Positive charged surface: 158.752  Negative charged surface: 226.755  Volume: 178.75
  Hydrophobic surface: 314.597  Hydrophilic surface: 70.91
 
 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.