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IFLAB-ZINC04176659

 MMsINC code: MMs02026288
Type: Neutral
Formula: C6H7IO4
SMILES:   I\C(=C/C(OC)=O)\C(OC)=O
InChI:   InChI=1/C6H7IO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.022 g/mol  logS: -2.78652  SlogP: 0.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159673  Sterimol/B1: 2.37485  Sterimol/B2: 2.37554  Sterimol/B3: 2.98863
  Sterimol/B4: 4.9395  Sterimol/L: 13.0425 
 
 Surface and Volume Properties
  Accessible surface: 379.131  Positive charged surface: 231.465  Negative charged surface: 147.666  Volume: 164.75
  Hydrophobic surface: 307.07  Hydrophilic surface: 72.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.