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PUBCHEM-ZINC05856362

 MMsINC code: MMs03419865
Type: Neutral
Formula: C3H6O3
SMILES:   O(CC)C(O)=O
InChI:   InChI=1/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.1759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.078 g/mol  logS: 0.00959  SlogP: 0.7009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065261  Sterimol/B1: 2.29419  Sterimol/B2: 2.37464  Sterimol/B3: 2.37584
  Sterimol/B4: 3.26063  Sterimol/L: 9.22653 
 
 Surface and Volume Properties
  Accessible surface: 248.628  Positive charged surface: 163.655  Negative charged surface: 84.9728  Volume: 81.5
  Hydrophobic surface: 106.029  Hydrophilic surface: 142.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.