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PUBCHEM-ZINC01529605

 MMsINC code: MMs02812947
Type: Neutral
Formula: C6H8O6
SMILES:   OC(C(=O)CCC(O)=O)C(O)=O
InChI:   InChI=1/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=7.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.52513  SlogP: -1.1342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833428  Sterimol/B1: 2.71656  Sterimol/B2: 3.26719  Sterimol/B3: 3.487
  Sterimol/B4: 3.94073  Sterimol/L: 11.594 
 
 Surface and Volume Properties
  Accessible surface: 343.885  Positive charged surface: 198.743  Negative charged surface: 145.142  Volume: 139.5
  Hydrophobic surface: 78.9378  Hydrophilic surface: 264.9472
 
 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


MMs02812948
PUBCHEM-ZINC01529605