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PUBCHEM-ZINC03650591

 MMsINC code: MMs03033908
Type: Neutral
Formula: C4H6O3
SMILES:   OCCC(=O)C=O
InChI:   InChI=1/C4H6O3/c5-2-1-4(7)3-6/h3,5H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.089 g/mol  logS: 0.36618  SlogP: -0.8632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0629816  Sterimol/B1: 2.14352  Sterimol/B2: 2.375  Sterimol/B3: 2.37531
  Sterimol/B4: 3.88508  Sterimol/L: 9.82936 
 
 Surface and Volume Properties
  Accessible surface: 261.293  Positive charged surface: 170.21  Negative charged surface: 91.0826  Volume: 92.375
  Hydrophobic surface: 103.766  Hydrophilic surface: 157.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.