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MDPI-ZINC03845849

 MMsINC code: MMs02179220
Type: Neutral
Formula: C13H24O4
SMILES:   O1C(C)(C)C(CCC1(C(O)(C)C)C)C(OC)=O
InChI:   InChI=1/C13H24O4/c1-11(2)9(10(14)16-6)7-8-13(5,17-11)12(3,4)15/h9,15H,7-8H2,1-6H3/t9-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=81.3104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -1.88372  SlogP: 1.8942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165998  Sterimol/B1: 2.42311  Sterimol/B2: 3.10131  Sterimol/B3: 4.28421
  Sterimol/B4: 6.0671  Sterimol/L: 13.4811 
 
 Surface and Volume Properties
  Accessible surface: 449.407  Positive charged surface: 322.86  Negative charged surface: 126.547  Volume: 252.75
  Hydrophobic surface: 313.173  Hydrophilic surface: 136.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.