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PUBCHEM-ZINC03869519

 MMsINC code: MMs03078620
Type: Neutral
Formula: C7H8O6
SMILES:   OC(=O)C\C(=C(\C(O)=O)/C)\C(O)=O
InChI:   InChI=1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3+

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Potential Energy
Epot(MMFF94)=12.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.135 g/mol  logS: 0.00766  SlogP: -0.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128534  Sterimol/B1: 3.06321  Sterimol/B2: 3.12381  Sterimol/B3: 4.45315
  Sterimol/B4: 5.1555  Sterimol/L: 9.71237 
 
 Surface and Volume Properties
  Accessible surface: 345.937  Positive charged surface: 211.525  Negative charged surface: 134.412  Volume: 151.375
  Hydrophobic surface: 103.63  Hydrophilic surface: 242.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03078621
PUBCHEM-ZINC03869519