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ACROSORGANICS-ZINC00895664

 MMsINC code: MMs00008176
Type: Neutral
Formula: C3H6O2
SMILES:   OCC(=O)C
InChI:   InChI=1/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.079 g/mol  logS: 0.27329  SlogP: -0.4323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103087  Sterimol/B1: 2.37543  Sterimol/B2: 2.444  Sterimol/B3: 2.51205
  Sterimol/B4: 3.61256  Sterimol/L: 8.1023 
 
 Surface and Volume Properties
  Accessible surface: 231.262  Positive charged surface: 153.731  Negative charged surface: 77.5303  Volume: 72.875
  Hydrophobic surface: 134.143  Hydrophilic surface: 97.119
 
 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.