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MDPI-ZINC03845869

 MMsINC code: MMs02179250
Type: Neutral
Formula: C13H24O4
SMILES:   O1C(C)(C)C(CCC1(C(O)CCC)C)C(O)=O
InChI:   InChI=1/C13H24O4/c1-5-6-10(14)13(4)8-7-9(11(15)16)12(2,3)17-13/h9-10,14H,5-8H2,1-4H3,(H,15,16)/t9-,10+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=58.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -1.86117  SlogP: 2.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144503  Sterimol/B1: 3.11363  Sterimol/B2: 3.48127  Sterimol/B3: 3.51279
  Sterimol/B4: 5.58719  Sterimol/L: 14.1879 
 
 Surface and Volume Properties
  Accessible surface: 461.081  Positive charged surface: 322.936  Negative charged surface: 138.145  Volume: 249.375
  Hydrophobic surface: 285.182  Hydrophilic surface: 175.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02179251
MDPI-ZINC03845869