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ALFAAESAR-ZINC00122850

 MMsINC code: MMs00019699
Type: Neutral
Formula: C14H14O8
SMILES:   O(C(=O)c1cc(C(OC)=O)c(cc1C(OC)=O)C(OC)=O)C
InChI:   InChI=1/C14H14O8/c1-19-11(15)7-5-9(13(17)21-3)10(14(18)22-4)6-8(7)12(16)20-2/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.258 g/mol  logS: -2.9118  SlogP: 0.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284659  Sterimol/B1: 2.73784  Sterimol/B2: 2.80176  Sterimol/B3: 3.27685
  Sterimol/B4: 9.09747  Sterimol/L: 12.6366 
 
 Surface and Volume Properties
  Accessible surface: 554.017  Positive charged surface: 441.198  Negative charged surface: 112.82  Volume: 269.625
  Hydrophobic surface: 436.141  Hydrophilic surface: 117.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.