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PUBCHEM-ZINC04654798

 MMsINC code: MMs03147381
Type: Neutral
Formula: C9H8O6
SMILES:   OC(=O)C(=O)C\C=C/C(=O)\C=C\C(O)=O
InChI:   InChI=1/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-2,4-5H,3H2,(H,12,13)(H,14,15)/b2-1+,5-4+

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Potential Energy
Epot(MMFF94)=28.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.157 g/mol  logS: -1.13848  SlogP: -0.2037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0299092  Sterimol/B1: 2.58605  Sterimol/B2: 2.99603  Sterimol/B3: 3.62737
  Sterimol/B4: 3.73861  Sterimol/L: 16.078 
 
 Surface and Volume Properties
  Accessible surface: 420.66  Positive charged surface: 211.454  Negative charged surface: 209.206  Volume: 180.125
  Hydrophobic surface: 133.028  Hydrophilic surface: 287.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03147382
PUBCHEM-ZINC04654798