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PUBCHEM-ZINC05855952

 MMsINC code: MMs03419628
Type: Neutral
Formula: C8H12O7
SMILES:   O(C(=O)CC(O)(CC(O)=O)C(O)=O)CC
InChI:   InChI=1/C8H12O7/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.177 g/mol  logS: 0.1211  SlogP: -0.77  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802025  Sterimol/B1: 2.76812  Sterimol/B2: 3.09126  Sterimol/B3: 3.61091
  Sterimol/B4: 4.48282  Sterimol/L: 14.2298 
 
 Surface and Volume Properties
  Accessible surface: 412.766  Positive charged surface: 270.75  Negative charged surface: 142.016  Volume: 184.375
  Hydrophobic surface: 171.795  Hydrophilic surface: 240.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03419629
PUBCHEM-ZINC05855952