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PUBCHEM-ZINC02000239

 MMsINC code: MMs02842570
Type: Neutral
Formula: C4H7IO3
SMILES:   ICC(OCCO)=O
InChI:   InChI=1/C4H7IO3/c5-3-4(7)8-2-1-6/h6H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.001 g/mol  logS: -1.60444  SlogP: -0.0431  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726567  Sterimol/B1: 2.47944  Sterimol/B2: 2.92634  Sterimol/B3: 2.95833
  Sterimol/B4: 3.16863  Sterimol/L: 11.3503 
 
 Surface and Volume Properties
  Accessible surface: 334.884  Positive charged surface: 187.033  Negative charged surface: 147.851  Volume: 131.875
  Hydrophobic surface: 243.783  Hydrophilic surface: 91.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.