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PUBCHEM-ZINC02032008

 MMsINC code: MMs02859079
Type: Ionized
Formula: C7H7O6-3
SMILES:   O=C([O-])C(CC(C(=O)[O-])C)C(=O)[O-]
InChI:   InChI=1/C7H10O6/c1-3(5(8)9)2-4(6(10)11)7(12)13/h3-4H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.127 g/mol  logS: -0.40135  SlogP: -4.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257316  Sterimol/B1: 2.46495  Sterimol/B2: 2.92758  Sterimol/B3: 4.72791
  Sterimol/B4: 4.7335  Sterimol/L: 10.4066 
 
 Surface and Volume Properties
  Accessible surface: 339.552  Positive charged surface: 123.094  Negative charged surface: 216.458  Volume: 151.25
  Hydrophobic surface: 83.6766  Hydrophilic surface: 255.8754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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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Parent related molecule:


MMs02859078
PUBCHEM-ZINC02032008