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PUBCHEM-ZINC02568272

 MMsINC code: MMs02902323
Type: Neutral
Formula: C5H9IO2
SMILES:   ICCCC(OC)=O
InChI:   InChI=1/C5H9IO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.029 g/mol  logS: -1.89067  SlogP: 1.3746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576768  Sterimol/B1: 2.37496  Sterimol/B2: 2.37562  Sterimol/B3: 2.76961
  Sterimol/B4: 3.56318  Sterimol/L: 12.4282 
 
 Surface and Volume Properties
  Accessible surface: 347.426  Positive charged surface: 204.963  Negative charged surface: 142.463  Volume: 143.125
  Hydrophobic surface: 302.663  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.