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PUBCHEM-ZINC04096456

 MMsINC code: MMs03089929
Type: Ionized
Formula: C7H4O6-2
SMILES:   O1C(CC(=O)[O-])C(=CC1=O)C(=O)[O-]
InChI:   InChI=1/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/p-2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.65991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.103 g/mol  logS: -1.05746  SlogP: -3.2719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1472  Sterimol/B1: 2.7892  Sterimol/B2: 3.18364  Sterimol/B3: 4.0943
  Sterimol/B4: 5.10924  Sterimol/L: 9.8428 
 
 Surface and Volume Properties
  Accessible surface: 329.017  Positive charged surface: 122.377  Negative charged surface: 206.64  Volume: 140.75
  Hydrophobic surface: 75.5726  Hydrophilic surface: 253.4444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs03089928
PUBCHEM-ZINC04096456