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PUBCHEM-ZINC06482184

 MMsINC code: MMs03758545
Type: Neutral
Formula: C7H8O6
SMILES:   O(C(=O)C\C(=C/C(O)=O)\C(O)=O)C
InChI:   InChI=1/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2-

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Potential Energy
Epot(MMFF94)=9.45399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.135 g/mol  logS: -0.38772  SlogP: -0.3549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123905  Sterimol/B1: 2.1918  Sterimol/B2: 3.24432  Sterimol/B3: 3.96763
  Sterimol/B4: 4.50901  Sterimol/L: 12.224 
 
 Surface and Volume Properties
  Accessible surface: 371.594  Positive charged surface: 245.218  Negative charged surface: 126.376  Volume: 156.125
  Hydrophobic surface: 164.194  Hydrophilic surface: 207.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03758546
PUBCHEM-ZINC06482184