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MDPI-ZINC03845873

 MMsINC code: MMs02179259
Type: Ionized
Formula: C13H23O4-
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)/p-1/t9-,10+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=57.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.323 g/mol  logS: -1.80817  SlogP: 0.7171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204872  Sterimol/B1: 2.58824  Sterimol/B2: 3.53824  Sterimol/B3: 3.57332
  Sterimol/B4: 6.09288  Sterimol/L: 12.6899 
 
 Surface and Volume Properties
  Accessible surface: 440.462  Positive charged surface: 295.366  Negative charged surface: 145.096  Volume: 252.25
  Hydrophobic surface: 270.921  Hydrophilic surface: 169.541
 
 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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MMs02179258
MDPI-ZINC03845873