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ACROSORGANICS-ZINC04521573

 MMsINC code: MMs00018328
Type: Neutral
Formula: C4H6O3
SMILES:   O1CC(O)CC1=O
InChI:   InChI=1/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.089 g/mol  logS: 0.17307  SlogP: -0.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230481  Sterimol/B1: 2.17169  Sterimol/B2: 2.48144  Sterimol/B3: 2.76204
  Sterimol/B4: 4.00332  Sterimol/L: 8.28889 
 
 Surface and Volume Properties
  Accessible surface: 248.848  Positive charged surface: 164.638  Negative charged surface: 84.2098  Volume: 89.125
  Hydrophobic surface: 121.846  Hydrophilic surface: 127.002
 
 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.