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PUBCHEM-ZINC03644504

 MMsINC code: MMs03032436
Type: Neutral
Formula: C6H8O4
SMILES:   O1CC(=O)C=C1C(O)CO
InChI:   InChI=1/C6H8O4/c7-2-5(9)6-1-4(8)3-10-6/h1,5,7,9H,2-3H2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=34.0752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: -0.25788  SlogP: -1.1772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152733  Sterimol/B1: 2.01377  Sterimol/B2: 2.66306  Sterimol/B3: 3.80253
  Sterimol/B4: 4.54693  Sterimol/L: 10.5487 
 
 Surface and Volume Properties
  Accessible surface: 316.044  Positive charged surface: 210.092  Negative charged surface: 105.952  Volume: 125.625
  Hydrophobic surface: 157.423  Hydrophilic surface: 158.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.