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NCID-ZINC04722376

 MMsINC code: MMs02397600
Type: Neutral
Formula: C6H8O6
SMILES:   O1CC(OCC1C(O)=O)C(O)=O
InChI:   InChI=1/C6H8O6/c7-5(8)3-1-11-4(2-12-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+

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Potential Energy
Epot(MMFF94)=45.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: -0.01634  SlogP: -1.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793304  Sterimol/B1: 2.28711  Sterimol/B2: 2.75435  Sterimol/B3: 3.10567
  Sterimol/B4: 4.51309  Sterimol/L: 11.9193 
 
 Surface and Volume Properties
  Accessible surface: 332.582  Positive charged surface: 214.188  Negative charged surface: 118.393  Volume: 138.5
  Hydrophobic surface: 119.54  Hydrophilic surface: 213.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02397601
NCID-ZINC04722376