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PUBCHEM-ZINC05178380

MMsINC code: MMs03220817

Type: Tautomer
Formula: C3H4O2
SMILES:   O=C\C=C\O
InChI:   InChI=1/C3H4O2/c4-2-1-3-5/h1-4H/b2-1-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=8.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.063 g/mol  logS: 0.49581  SlogP: 0.257  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.92347e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09704  Sterimol/B3: 2.49543
  Sterimol/B4: 3.58327  Sterimol/L: 7.91254 
 
 Surface and Volume Properties
  Accessible surface: 216.486  Positive charged surface: 120.21  Negative charged surface: 96.2759  Volume: 70.25
  Hydrophobic surface: 103.324  Hydrophilic surface: 113.162
 
 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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MMs03220816
PUBCHEM-ZINC05178380