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CHEMBRIDGE-ZINC04521846

 MMsINC code: MMs00770615
Type: Neutral
Formula: C14H20O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(O)C1OC(=O)C
InChI:   InChI=1/C14H20O10/c1-6(15)20-5-10-12(21-7(2)16)13(22-8(3)17)11(19)14(24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11+,12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.304 g/mol  logS: -1.22233  SlogP: -0.9382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756821  Sterimol/B1: 2.9447  Sterimol/B2: 3.79705  Sterimol/B3: 4.25944
  Sterimol/B4: 9.11131  Sterimol/L: 14.8772 
 
 Surface and Volume Properties
  Accessible surface: 606.944  Positive charged surface: 381.762  Negative charged surface: 225.181  Volume: 301.75
  Hydrophobic surface: 419.339  Hydrophilic surface: 187.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00770616
CHEMBRIDGE-ZINC04521846