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PUBCHEM-ZINC05821719

 MMsINC code: MMs03400765
Type: Neutral
Formula: C11H22O3
SMILES:   O(C(O)(C)C)C(=O)C(CCCC)CC
InChI:   InChI=1/C11H22O3/c1-5-7-8-9(6-2)10(12)14-11(3,4)13/h9,13H,5-8H2,1-4H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.97833  SlogP: 2.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805219  Sterimol/B1: 3.14444  Sterimol/B2: 3.37371  Sterimol/B3: 3.51307
  Sterimol/B4: 5.05005  Sterimol/L: 14.5754 
 
 Surface and Volume Properties
  Accessible surface: 453.961  Positive charged surface: 332.471  Negative charged surface: 121.49  Volume: 222.375
  Hydrophobic surface: 320.676  Hydrophilic surface: 133.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.