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NCID-ZINC01564970

 MMsINC code: MMs02226577
Type: Neutral
Formula: C11H14O10
SMILES:   O(C(C(OC(=O)C)C(O)=O)C(OC(=O)C)C(O)=O)C(=O)C
InChI:   InChI=1/C11H14O10/c1-4(12)19-7(8(10(15)16)20-5(2)13)9(11(17)18)21-6(3)14/h7-9H,1-3H3,(H,15,16)(H,17,18)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=30.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.223 g/mol  logS: -0.82881  SlogP: -1.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246982  Sterimol/B1: 3.07942  Sterimol/B2: 4.97254  Sterimol/B3: 5.21478
  Sterimol/B4: 5.23042  Sterimol/L: 12.2958 
 
 Surface and Volume Properties
  Accessible surface: 501.373  Positive charged surface: 274.215  Negative charged surface: 227.157  Volume: 251.875
  Hydrophobic surface: 271.092  Hydrophilic surface: 230.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02226578
NCID-ZINC01564970