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PUBCHEM-ZINC04764164

 MMsINC code: MMs03168080
Type: Neutral
Formula: C8H14O5
SMILES:   OC(C(CCCC)C(O)=O)C(O)=O
InChI:   InChI=1/C8H14O5/c1-2-3-4-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=7.49451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -1.00903  SlogP: 0.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165309  Sterimol/B1: 2.96299  Sterimol/B2: 3.72413  Sterimol/B3: 3.7249
  Sterimol/B4: 5.415  Sterimol/L: 10.854 
 
 Surface and Volume Properties
  Accessible surface: 392.126  Positive charged surface: 249.716  Negative charged surface: 142.41  Volume: 175.875
  Hydrophobic surface: 159.55  Hydrophilic surface: 232.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03168081
PUBCHEM-ZINC04764164