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ALFAAESAR-ZINC01672523

 MMsINC code: MMs00021701
Type: Neutral
Formula: C4H8O2
SMILES:   OCCC(=O)C
InChI:   InChI=1/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.51727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: 0.39137  SlogP: -0.0422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855899  Sterimol/B1: 2.3752  Sterimol/B2: 2.37545  Sterimol/B3: 2.54988
  Sterimol/B4: 3.46072  Sterimol/L: 9.3431 
 
 Surface and Volume Properties
  Accessible surface: 260.286  Positive charged surface: 182.015  Negative charged surface: 78.2705  Volume: 91.875
  Hydrophobic surface: 170.287  Hydrophilic surface: 89.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.