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PUBCHEM-ZINC05736027

 MMsINC code: MMs03365916
Type: Neutral
Formula: C5H7IO2
SMILES:   IC1CC(OC1C)=O
InChI:   InChI=1/C5H7IO2/c1-3-4(6)2-5(7)8-3/h3-4H,2H2,1H3/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.013 g/mol  logS: -2.16495  SlogP: 1.5453  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214849  Sterimol/B1: 3.08511  Sterimol/B2: 3.11312  Sterimol/B3: 3.24792
  Sterimol/B4: 4.92507  Sterimol/L: 8.21315 
 
 Surface and Volume Properties
  Accessible surface: 299.347  Positive charged surface: 139.079  Negative charged surface: 160.268  Volume: 128
  Hydrophobic surface: 206.87  Hydrophilic surface: 92.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.