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PUBCHEM-ZINC05133047

 MMsINC code: MMs03207981
Type: Neutral
Formula: C7H6O4
SMILES:   O1C2C1C(=O)C=C(CO)C2=O
InChI:   InChI=1/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=27.0799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.121 g/mol  logS: -1.00643  SlogP: -1.1757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0897884  Sterimol/B1: 2.7425  Sterimol/B2: 2.96701  Sterimol/B3: 3.34026
  Sterimol/B4: 5.06299  Sterimol/L: 9.84848 
 
 Surface and Volume Properties
  Accessible surface: 309.07  Positive charged surface: 184.272  Negative charged surface: 124.798  Volume: 129.375
  Hydrophobic surface: 140.666  Hydrophilic surface: 168.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.