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NCID-ZINC01712629

 MMsINC code: MMs02339352
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)C(C(C(O)=O)C)C(C)C
InChI:   InChI=1/C8H14O4/c1-4(2)6(8(11)12)5(3)7(9)10/h4-6H,1-3H3,(H,9,10)(H,11,12)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=15.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.78004  SlogP: 1.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272428  Sterimol/B1: 2.02542  Sterimol/B2: 2.80261  Sterimol/B3: 4.78067
  Sterimol/B4: 4.98789  Sterimol/L: 9.00553 
 
 Surface and Volume Properties
  Accessible surface: 350.001  Positive charged surface: 223.238  Negative charged surface: 126.764  Volume: 165.875
  Hydrophobic surface: 148.635  Hydrophilic surface: 201.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02339353
NCID-ZINC01712629