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PUBCHEM-ZINC05972951

 MMsINC code: MMs03468470
Type: Ionized
Formula: C11H16O4-2
SMILES:   O=C([O-])C(\C(=C\CCCCC)\C(=O)[O-])C
InChI:   InChI=1/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/p-2/b9-7-/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=41.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -3.08391  SlogP: -0.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828081  Sterimol/B1: 3.46139  Sterimol/B2: 3.54336  Sterimol/B3: 3.86506
  Sterimol/B4: 3.86848  Sterimol/L: 14.7017 
 
 Surface and Volume Properties
  Accessible surface: 449.083  Positive charged surface: 266.914  Negative charged surface: 182.168  Volume: 213.625
  Hydrophobic surface: 260.304  Hydrophilic surface: 188.779
 
 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:


MMs03468469
PUBCHEM-ZINC05972951