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PUBCHEM-ZINC04582522

 MMsINC code: MMs03137461
Type: Ionized
Formula: C10H12O4-2
SMILES:   O=C([O-])C=1C(CC(CC=1C(=O)[O-])C)C
InChI:   InChI=1/C10H14O4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/p-2/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=39.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -2.60168  SlogP: -1.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327365  Sterimol/B1: 2.67131  Sterimol/B2: 3.32068  Sterimol/B3: 4.44319
  Sterimol/B4: 6.0725  Sterimol/L: 9.27438 
 
 Surface and Volume Properties
  Accessible surface: 377.479  Positive charged surface: 200.646  Negative charged surface: 176.833  Volume: 182.125
  Hydrophobic surface: 189.412  Hydrophilic surface: 188.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03137460
PUBCHEM-ZINC04582522