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ACROSORGANICS-ZINC06731754

 MMsINC code: MMs00019139
Type: Neutral
Formula: C3H3IO2
SMILES:   I\C=C\C(O)=O
InChI:   InChI=1/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.959 g/mol  logS: -1.66722  SlogP: 1.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.03208e-07  Sterimol/B1: 2.35647  Sterimol/B2: 2.35953  Sterimol/B3: 2.56124
  Sterimol/B4: 5.01567  Sterimol/L: 8.2314 
 
 Surface and Volume Properties
  Accessible surface: 261.016  Positive charged surface: 92.6961  Negative charged surface: 168.32  Volume: 98.75
  Hydrophobic surface: 172.634  Hydrophilic surface: 88.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.