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PUBCHEM-ZINC03869742

 MMsINC code: MMs03078866
Type: Neutral
Formula: C8H8O6
SMILES:   OC(=O)CC(\C=C/C(=O)C(O)=O)C=O
InChI:   InChI=1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)/b2-1-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=56.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.146 g/mol  logS: -0.09034  SlogP: -0.5139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139988  Sterimol/B1: 2.52684  Sterimol/B2: 3.54668  Sterimol/B3: 3.78673
  Sterimol/B4: 4.86324  Sterimol/L: 12.0598 
 
 Surface and Volume Properties
  Accessible surface: 375.062  Positive charged surface: 211.587  Negative charged surface: 163.475  Volume: 166.125
  Hydrophobic surface: 108.567  Hydrophilic surface: 266.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03078867
PUBCHEM-ZINC03869742