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MDPI-ZINC03845874

 MMsINC code: MMs02179260
Type: Neutral
Formula: C13H24O4
SMILES:   O1C(C)(C)C(CCC1(C(O)C(C)C)C)C(O)=O
InChI:   InChI=1/C13H24O4/c1-8(2)10(14)13(5)7-6-9(11(15)16)12(3,4)17-13/h8-10,14H,6-7H2,1-5H3,(H,15,16)/t9-,10-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=74.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -1.54772  SlogP: 2.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203056  Sterimol/B1: 2.80876  Sterimol/B2: 3.20018  Sterimol/B3: 4.12691
  Sterimol/B4: 5.85364  Sterimol/L: 13.0669 
 
 Surface and Volume Properties
  Accessible surface: 435.46  Positive charged surface: 295.791  Negative charged surface: 139.669  Volume: 248.625
  Hydrophobic surface: 255.527  Hydrophilic surface: 179.933
 
 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


MMs02179261
MDPI-ZINC03845874