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PUBCHEM-ZINC06361570

 MMsINC code: MMs03687070
Type: Neutral
Formula: C10H12O6
SMILES:   O1C2CC(CC1C(O)=O)(C=CC2O)C(O)=O
InChI:   InChI=1/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=135.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.2 g/mol  logS: -0.3604  SlogP: -0.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.471977  Sterimol/B1: 2.23648  Sterimol/B2: 3.31614  Sterimol/B3: 4.00736
  Sterimol/B4: 5.81774  Sterimol/L: 9.63136 
 
 Surface and Volume Properties
  Accessible surface: 360.397  Positive charged surface: 241.567  Negative charged surface: 118.83  Volume: 183.5
  Hydrophobic surface: 139.411  Hydrophilic surface: 220.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03687071
PUBCHEM-ZINC06361570