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NCID-ZINC04404581

 MMsINC code: MMs02385288
Type: Neutral
Formula: C12H26O4
SMILES:   O(C(COC(C)C)C)C(COCC(O)C)C
InChI:   InChI=1/C12H26O4/c1-9(2)15-8-12(5)16-11(4)7-14-6-10(3)13/h9-13H,6-8H2,1-5H3/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=58.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.336 g/mol  logS: -1.45197  SlogP: 1.6024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1236  Sterimol/B1: 2.23241  Sterimol/B2: 2.41825  Sterimol/B3: 4.69904
  Sterimol/B4: 6.90102  Sterimol/L: 14.0229 
 
 Surface and Volume Properties
  Accessible surface: 538.34  Positive charged surface: 413.209  Negative charged surface: 125.131  Volume: 259.125
  Hydrophobic surface: 386.301  Hydrophilic surface: 152.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.