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PUBCHEM-ZINC05178357

 MMsINC code: MMs03220788
Type: Ionized
Formula: C7H4O7-2
SMILES:   OC(O)=C\C(=C\C(=O)C(=O)[O-])\C(=O)[O-]
InChI:   InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2/b3-1-

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Potential Energy
Epot(MMFF94)=38.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.102 g/mol  logS: -0.79427  SlogP: -3.0609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.030601  Sterimol/B1: 2.34016  Sterimol/B2: 3.02167  Sterimol/B3: 3.29042
  Sterimol/B4: 4.401  Sterimol/L: 12.2453 
 
 Surface and Volume Properties
  Accessible surface: 348.747  Positive charged surface: 122.178  Negative charged surface: 226.569  Volume: 149
  Hydrophobic surface: 69.6851  Hydrophilic surface: 279.0619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03220787
PUBCHEM-ZINC05178357