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NCID-ZINC04792316

 MMsINC code: MMs02406640
Type: Neutral
Formula: C3H4I2O
SMILES:   ICC(=O)CI
InChI:   InChI=1/C3H4I2O/c4-1-3(6)2-5/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.872 g/mol  logS: -3.53843  SlogP: 1.4255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112294  Sterimol/B1: 2.11252  Sterimol/B2: 2.37479  Sterimol/B3: 2.37532
  Sterimol/B4: 3.76281  Sterimol/L: 10.6126 
 
 Surface and Volume Properties
  Accessible surface: 311.648  Positive charged surface: 92.6548  Negative charged surface: 218.994  Volume: 130.125
  Hydrophobic surface: 287.02  Hydrophilic surface: 24.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.