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PUBCHEM-ZINC06408738

 MMsINC code: MMs03712278
Type: Neutral
Formula: C10H12O6
SMILES:   O(C(C(O)=O)C)C1C=CC=C(C(O)=O)C1O
InChI:   InChI=1/C10H12O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-5,7-8,11H,1H3,(H,12,13)(H,14,15)/t5-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.2 g/mol  logS: -1.0196  SlogP: -0.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237236  Sterimol/B1: 2.39362  Sterimol/B2: 3.22606  Sterimol/B3: 4.50039
  Sterimol/B4: 6.28176  Sterimol/L: 11.4574 
 
 Surface and Volume Properties
  Accessible surface: 419.408  Positive charged surface: 251.856  Negative charged surface: 167.553  Volume: 196.875
  Hydrophobic surface: 163.053  Hydrophilic surface: 256.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03712279
PUBCHEM-ZINC06408738