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MDPI-ZINC03845869

 MMsINC code: MMs02179251
Type: Ionized
Formula: C13H23O4-
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)/p-1/t9-,10+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=50.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.323 g/mol  logS: -2.12162  SlogP: 0.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168176  Sterimol/B1: 3.24844  Sterimol/B2: 3.37591  Sterimol/B3: 3.66896
  Sterimol/B4: 5.54311  Sterimol/L: 13.7413 
 
 Surface and Volume Properties
  Accessible surface: 463.064  Positive charged surface: 317.918  Negative charged surface: 145.146  Volume: 249.625
  Hydrophobic surface: 300.437  Hydrophilic surface: 162.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02179250
MDPI-ZINC03845869