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PUBCHEM-ZINC05838484

 MMsINC code: MMs03409389
Type: Neutral
Formula: C12H22O4
SMILES:   O(C(CCCC(OCC)=O)CCC)C(=O)C
InChI:   InChI=1/C12H22O4/c1-4-7-11(16-10(3)13)8-6-9-12(14)15-5-2/h11H,4-9H2,1-3H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -2.07111  SlogP: 2.4516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0353334  Sterimol/B1: 2.48622  Sterimol/B2: 2.92365  Sterimol/B3: 3.03765
  Sterimol/B4: 6.99181  Sterimol/L: 17.0155 
 
 Surface and Volume Properties
  Accessible surface: 522.068  Positive charged surface: 380.859  Negative charged surface: 141.209  Volume: 243.125
  Hydrophobic surface: 406.817  Hydrophilic surface: 115.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.