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PUBCHEM-ZINC05133045

 MMsINC code: MMs03207980
Type: Neutral
Formula: C7H8O4
SMILES:   O1C2C1C(O)C=C(CO)C2=O
InChI:   InChI=1/C7H8O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,4,6-9H,2H2/t4-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=26.7769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.47254  SlogP: -1.3839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176041  Sterimol/B1: 2.53117  Sterimol/B2: 3.11389  Sterimol/B3: 3.42319
  Sterimol/B4: 4.75934  Sterimol/L: 9.73887 
 
 Surface and Volume Properties
  Accessible surface: 320.039  Positive charged surface: 212.016  Negative charged surface: 108.023  Volume: 135.75
  Hydrophobic surface: 144.291  Hydrophilic surface: 175.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.