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PUBCHEM-ZINC05996999

 MMsINC code: MMs03481020
Type: Neutral
Formula: C4H7IO2
SMILES:   ICCC(OC)=O
InChI:   InChI=1/C4H7IO2/c1-7-4(6)2-3-5/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.38065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.002 g/mol  logS: -1.6889  SlogP: 0.9845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0676077  Sterimol/B1: 2.37485  Sterimol/B2: 2.37532  Sterimol/B3: 2.7894
  Sterimol/B4: 3.01727  Sterimol/L: 11.4279 
 
 Surface and Volume Properties
  Accessible surface: 315.852  Positive charged surface: 176.775  Negative charged surface: 139.077  Volume: 125.375
  Hydrophobic surface: 271.089  Hydrophilic surface: 44.763
 
 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.