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PUBCHEM-ZINC05442530

 MMsINC code: MMs03270186
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(C(CO)(C)C)C(C)C)C(=O)C(C)C
InChI:   InChI=1/C12H24O3/c1-8(2)10(12(5,6)7-13)15-11(14)9(3)4/h8-10,13H,7H2,1-6H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=74.1856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -1.54313  SlogP: 2.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231625  Sterimol/B1: 2.53368  Sterimol/B2: 2.56808  Sterimol/B3: 4.68637
  Sterimol/B4: 7.1777  Sterimol/L: 11.9839 
 
 Surface and Volume Properties
  Accessible surface: 437.317  Positive charged surface: 310.552  Negative charged surface: 126.765  Volume: 237.375
  Hydrophobic surface: 277.122  Hydrophilic surface: 160.195
 
 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.