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NCID-ZINC01628117

 MMsINC code: MMs02273957
Type: Ionized
Formula: C7H7O6-3
SMILES:   O=C([O-])C(C(CC(=O)[O-])C)C(=O)[O-]
InChI:   InChI=1/C7H10O6/c1-3(2-4(8)9)5(6(10)11)7(12)13/h3,5H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=40.2287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.127 g/mol  logS: -0.7148  SlogP: -4.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200503  Sterimol/B1: 2.15896  Sterimol/B2: 2.77636  Sterimol/B3: 3.27971
  Sterimol/B4: 5.65154  Sterimol/L: 10.1883 
 
 Surface and Volume Properties
  Accessible surface: 338.385  Positive charged surface: 120.703  Negative charged surface: 217.682  Volume: 152.125
  Hydrophobic surface: 81.1382  Hydrophilic surface: 257.2468
 
 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:


MMs02273956
NCID-ZINC01628117