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PUBCHEM-ZINC05736091

 MMsINC code: MMs03365985
Type: Ionized
Formula: C7H5O6-3
SMILES:   O=C([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)/p-3/t2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=55.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.111 g/mol  logS: -0.61276  SlogP: -4.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449905  Sterimol/B1: 2.9334  Sterimol/B2: 3.79482  Sterimol/B3: 4.0491
  Sterimol/B4: 5.0163  Sterimol/L: 8.56671 
 
 Surface and Volume Properties
  Accessible surface: 328.478  Positive charged surface: 108.151  Negative charged surface: 220.327  Volume: 141.875
  Hydrophobic surface: 94.4901  Hydrophilic surface: 233.9879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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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Parent related molecule:


MMs03365984
PUBCHEM-ZINC05736091