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NCID-ZINC04921471

 MMsINC code: MMs02416449
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)C(C(C(O)=O)(C)C)(C)C
InChI:   InChI=1/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=50.5718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.15314  SlogP: 1.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.489998  Sterimol/B1: 2.37461  Sterimol/B2: 2.46973  Sterimol/B3: 4.85425
  Sterimol/B4: 4.87462  Sterimol/L: 9.99302 
 
 Surface and Volume Properties
  Accessible surface: 334.328  Positive charged surface: 208.509  Negative charged surface: 125.819  Volume: 164.75
  Hydrophobic surface: 130.705  Hydrophilic surface: 203.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02416450
NCID-ZINC04921471