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PUBCHEM-ZINC06360416

 MMsINC code: MMs03686125
Type: Neutral
Formula: C4H6O3
SMILES:   OC(CC=O)C=O
InChI:   InChI=1/C4H6O3/c5-2-1-4(7)3-6/h2-4,7H,1H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.089 g/mol  logS: 0.66498  SlogP: -0.8648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215466  Sterimol/B1: 2.46289  Sterimol/B2: 2.56698  Sterimol/B3: 3.43471
  Sterimol/B4: 3.72222  Sterimol/L: 8.91577 
 
 Surface and Volume Properties
  Accessible surface: 257.442  Positive charged surface: 161.66  Negative charged surface: 95.7819  Volume: 93.875
  Hydrophobic surface: 94.7574  Hydrophilic surface: 162.6846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.