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PUBCHEM-ZINC05442648

 MMsINC code: MMs03270284
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-/m1/s1

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Potential Energy
Epot(MMFF94)=72.4871 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: 0.202431  Sterimol/B1: 1.97475  Sterimol/B2: 3.32119  Sterimol/B3: 4.85524
  Sterimol/B4: 7.03836  Sterimol/L: 11.976 
 
 Surface and Volume Properties
  Accessible surface: 438.417  Positive charged surface: 313.758  Negative charged surface: 124.658  Volume: 235.375
  Hydrophobic surface: 280.458  Hydrophilic surface: 157.959
 
 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.