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PUBCHEM-ZINC05359006

 MMsINC code: MMs03247949
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+/m1/s1

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Potential Energy
Epot(MMFF94)=70.3279 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: 0.251312  Sterimol/B1: 2.57158  Sterimol/B2: 4.40848  Sterimol/B3: 4.82843
  Sterimol/B4: 5.34999  Sterimol/L: 11.1553 
 
 Surface and Volume Properties
  Accessible surface: 439.067  Positive charged surface: 312.95  Negative charged surface: 126.117  Volume: 236
  Hydrophobic surface: 276.804  Hydrophilic surface: 162.263
 
 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.