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NCID-ZINC01632964

 MMsINC code: MMs02277411
Type: Ionized
Formula: C8H6O6-2
SMILES:   O=C1CCC(=O)C(C(=O)[O-])C1C(=O)[O-]
InChI:   InChI=1/C8H8O6/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h5-6H,1-2H2,(H,11,12)(H,13,14)/p-2/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=5.43371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.13 g/mol  logS: -0.19146  SlogP: -3.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.489863  Sterimol/B1: 3.47603  Sterimol/B2: 3.57686  Sterimol/B3: 3.96633
  Sterimol/B4: 5.01019  Sterimol/L: 8.03356 
 
 Surface and Volume Properties
  Accessible surface: 334.462  Positive charged surface: 124.445  Negative charged surface: 210.017  Volume: 153.875
  Hydrophobic surface: 104.402  Hydrophilic surface: 230.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02277410
NCID-ZINC01632964