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PUBCHEM-ZINC00058179

 MMsINC code: MMs02630880
Type: Ionized
Formula: C8H8O7-2
SMILES:   O1CCC(=O)CC(O)(C(=O)[O-])C1C(=O)[O-]
InChI:   InChI=1/C8H10O7/c9-4-1-2-15-5(6(10)11)8(14,3-4)7(12)13/h5,14H,1-3H2,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=77.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.145 g/mol  logS: -0.28725  SlogP: -4.0346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234054  Sterimol/B1: 3.58242  Sterimol/B2: 3.58746  Sterimol/B3: 3.72653
  Sterimol/B4: 5.5526  Sterimol/L: 9.74024 
 
 Surface and Volume Properties
  Accessible surface: 353.95  Positive charged surface: 163.925  Negative charged surface: 190.025  Volume: 166.125
  Hydrophobic surface: 129.453  Hydrophilic surface: 224.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs02630879
PUBCHEM-ZINC00058179