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PUBCHEM-ZINC05736091

 MMsINC code: MMs03365984
Type: Neutral
Formula: C7H8O6
SMILES:   OC(=O)C1(C(O)=O)C(C(O)=O)C1C
InChI:   InChI=1/C7H8O6/c1-2-3(4(8)9)7(2,5(10)11)6(12)13/h2-3H,1H3,(H,8,9)(H,10,11)(H,12,13)/t2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=13.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.135 g/mol  logS: 0.16859  SlogP: -0.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300708  Sterimol/B1: 2.38385  Sterimol/B2: 3.05368  Sterimol/B3: 3.56151
  Sterimol/B4: 7.0293  Sterimol/L: 9.62436 
 
 Surface and Volume Properties
  Accessible surface: 344.594  Positive charged surface: 206.245  Negative charged surface: 138.061  Volume: 151.125
  Hydrophobic surface: 105.837  Hydrophilic surface: 238.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03365985
PUBCHEM-ZINC05736091