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PUBCHEM-ZINC01530793

 MMsINC code: MMs02813386
Type: Ionized
Formula: C7H6O5-2
SMILES:   O=C(\C=C\C(C(=O)[O-])C)C(=O)[O-]
InChI:   InChI=1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2+/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=64.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.12 g/mol  logS: -1.02398  SlogP: -2.7524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14092  Sterimol/B1: 2.4264  Sterimol/B2: 3.16584  Sterimol/B3: 3.42835
  Sterimol/B4: 5.04249  Sterimol/L: 11.265 
 
 Surface and Volume Properties
  Accessible surface: 347.913  Positive charged surface: 145.306  Negative charged surface: 202.607  Volume: 143.125
  Hydrophobic surface: 104.058  Hydrophilic surface: 243.855
 
 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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Parent related molecule:


MMs02813385
PUBCHEM-ZINC01530793