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PUBCHEM-ZINC02033556

 MMsINC code: MMs02860038
Type: Neutral
Formula: C8H12O6
SMILES:   O(C(=O)C(C(=O)CCO)C(O)=O)CC
InChI:   InChI=1/C8H12O6/c1-2-14-8(13)6(7(11)12)5(10)3-4-9/h6,9H,2-4H2,1H3,(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.86687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.178 g/mol  logS: -0.08897  SlogP: -0.7982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520278  Sterimol/B1: 2.72096  Sterimol/B2: 3.09835  Sterimol/B3: 3.2919
  Sterimol/B4: 5.16711  Sterimol/L: 14.1169 
 
 Surface and Volume Properties
  Accessible surface: 414.222  Positive charged surface: 285.755  Negative charged surface: 128.467  Volume: 178.625
  Hydrophobic surface: 200.046  Hydrophilic surface: 214.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02860039
PUBCHEM-ZINC02033556