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PUBCHEM-ZINC05359094

 MMsINC code: MMs03247983
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(C(C)(C)C)C(CO)C)C(=O)C(C)C
InChI:   InChI=1/C12H24O3/c1-8(2)11(14)15-10(9(3)7-13)12(4,5)6/h8-10,13H,7H2,1-6H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=70.3114 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: 0.220426  Sterimol/B1: 3.02399  Sterimol/B2: 4.00613  Sterimol/B3: 4.28133
  Sterimol/B4: 6.08781  Sterimol/L: 11.3175 
 
 Surface and Volume Properties
  Accessible surface: 445.42  Positive charged surface: 313.838  Negative charged surface: 131.582  Volume: 237.25
  Hydrophobic surface: 280.455  Hydrophilic surface: 164.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.