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ALFAAESAR-ZINC02560108

 MMsINC code: MMs00023674
Type: Neutral
Formula: C6H8O3
SMILES:   O(CC)C(=O)\C=C\C=O
InChI:   InChI=1/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.23874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.86429  SlogP: 0.3046  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022284  Sterimol/B1: 2.37465  Sterimol/B2: 2.37584  Sterimol/B3: 2.4268
  Sterimol/B4: 3.83607  Sterimol/L: 12.5071 
 
 Surface and Volume Properties
  Accessible surface: 326.431  Positive charged surface: 201.701  Negative charged surface: 124.73  Volume: 127
  Hydrophobic surface: 189.256  Hydrophilic surface: 137.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.