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PUBCHEM-ZINC05524227

 MMsINC code: MMs03297065
Type: Ionized
Formula: C11H18O4-2
SMILES:   O=C([O-])C(C(CCCCCC)C)C(=O)[O-]
InChI:   InChI=1/C11H20O4/c1-3-4-5-6-7-8(2)9(10(12)13)11(14)15/h8-9H,3-7H2,1-2H3,(H,12,13)(H,14,15)/p-2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=15.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -3.79335  SlogP: -0.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564788  Sterimol/B1: 3.06995  Sterimol/B2: 3.18578  Sterimol/B3: 3.78892
  Sterimol/B4: 4.63634  Sterimol/L: 15.146 
 
 Surface and Volume Properties
  Accessible surface: 458.136  Positive charged surface: 271.919  Negative charged surface: 186.217  Volume: 217.25
  Hydrophobic surface: 265.235  Hydrophilic surface: 192.901
 
 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:


MMs03297064
PUBCHEM-ZINC05524227