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NCID-ZINC05046499

 MMsINC code: MMs02431968
Type: Ionized
Formula: C8H6O4-2
SMILES:   O=C([O-])C1C=CCC=C1C(=O)[O-]
InChI:   InChI=1/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3-5H,2H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=47.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.132 g/mol  logS: -1.22504  SlogP: -2.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165631  Sterimol/B1: 2.9526  Sterimol/B2: 3.55857  Sterimol/B3: 3.83757
  Sterimol/B4: 5.06872  Sterimol/L: 8.90777 
 
 Surface and Volume Properties
  Accessible surface: 324.582  Positive charged surface: 152.507  Negative charged surface: 172.075  Volume: 143.125
  Hydrophobic surface: 121.17  Hydrophilic surface: 203.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02431967
NCID-ZINC05046499