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PUBCHEM-ZINC04097114

 MMsINC code: MMs03090270
Type: Ionized
Formula: C6H7O6-
SMILES:   O1C(C(O)C=O)C([O-])C(O)C1=O
InChI:   InChI=1/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8,10H/q-1/t2-,3+,4+,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.116 g/mol  logS: 0.356  SlogP: -2.3684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110589  Sterimol/B1: 2.73967  Sterimol/B2: 3.12221  Sterimol/B3: 3.13052
  Sterimol/B4: 4.96371  Sterimol/L: 10.663 
 
 Surface and Volume Properties
  Accessible surface: 325.592  Positive charged surface: 168.142  Negative charged surface: 157.45  Volume: 132.875
  Hydrophobic surface: 85.8637  Hydrophilic surface: 239.7283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03090269
PUBCHEM-ZINC04097114