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IBS-ZINC02409974

 MMsINC code: MMs01854880
Type: Neutral
Formula: C9H12O8
SMILES:   O(C(C(OC(=O)C)C(O)=O)C(OC)=O)C(=O)C
InChI:   InChI=1/C9H12O8/c1-4(10)16-6(8(12)13)7(9(14)15-3)17-5(2)11/h6-7H,1-3H3,(H,12,13)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.7456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.187 g/mol  logS: -0.82561  SlogP: -0.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265133  Sterimol/B1: 2.28241  Sterimol/B2: 3.36185  Sterimol/B3: 5.4662
  Sterimol/B4: 7.09583  Sterimol/L: 12.0706 
 
 Surface and Volume Properties
  Accessible surface: 464.221  Positive charged surface: 282.058  Negative charged surface: 182.163  Volume: 208
  Hydrophobic surface: 282.253  Hydrophilic surface: 181.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01854881
IBS-ZINC02409974