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PUBCHEM-ZINC00895436

 MMsINC code: MMs02741659
Type: Neutral
Formula: C3H6O2
SMILES:   OC(C=O)C
InChI:   InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.079 g/mol  logS: 0.25224  SlogP: -0.4339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.31413  Sterimol/B1: 2.36458  Sterimol/B2: 2.66696  Sterimol/B3: 2.8088
  Sterimol/B4: 4.06487  Sterimol/L: 7.49845 
 
 Surface and Volume Properties
  Accessible surface: 228.337  Positive charged surface: 149.29  Negative charged surface: 79.0473  Volume: 73.625
  Hydrophobic surface: 95.3568  Hydrophilic surface: 132.9802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.