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ACROSORGANICS-ZINC00065135

 MMsINC code: MMs00003623
Type: Neutral
Formula: C5H3IO2
SMILES:   Ic1oc(cc1)C=O
InChI:   InChI=1/C5H3IO2/c6-5-2-1-4(3-7)8-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.981 g/mol  logS: -2.44534  SlogP: 1.6967  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.94138e-07  Sterimol/B1: 2.35642  Sterimol/B2: 2.35958  Sterimol/B3: 2.46312
  Sterimol/B4: 5.03467  Sterimol/L: 9.93063 
 
 Surface and Volume Properties
  Accessible surface: 297.884  Positive charged surface: 105.125  Negative charged surface: 192.76  Volume: 120.875
  Hydrophobic surface: 221.656  Hydrophilic surface: 76.228
 
 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.