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PUBCHEM-ZINC05841925

 MMsINC code: MMs03411239
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-/m1/s1

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Potential Energy
Epot(MMFF94)=17.3857 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: 0.035346  Sterimol/B1: 2.48632  Sterimol/B2: 2.92425  Sterimol/B3: 3.03708
  Sterimol/B4: 6.99232  Sterimol/L: 17.0156 
 
 Surface and Volume Properties
  Accessible surface: 516.708  Positive charged surface: 378.282  Negative charged surface: 138.427  Volume: 243.25
  Hydrophobic surface: 403.01  Hydrophilic surface: 113.698
 
 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.