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PUBCHEM-ZINC04582524

 MMsINC code: MMs03137465
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)=38.5851 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: 0.159864  Sterimol/B1: 3.18634  Sterimol/B2: 3.20631  Sterimol/B3: 4.4331
  Sterimol/B4: 5.39049  Sterimol/L: 10.3629 
 
 Surface and Volume Properties
  Accessible surface: 379.803  Positive charged surface: 200.363  Negative charged surface: 179.441  Volume: 184.25
  Hydrophobic surface: 187.841  Hydrophilic surface: 191.962
 
 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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MMs03137464
PUBCHEM-ZINC04582524