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ENAMINE-ZINC01747861

 MMsINC code: MMs01243893
Type: Neutral
Formula: C13H12O8
SMILES:   O(C(=O)C)c1c(OC(=O)C)cc(cc1OC(=O)C)C(O)=O
InChI:   InChI=1/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.231 g/mol  logS: -2.41484  SlogP: 1.1607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18356  Sterimol/B1: 2.63947  Sterimol/B2: 4.85481  Sterimol/B3: 5.1898
  Sterimol/B4: 6.87476  Sterimol/L: 11.5551 
 
 Surface and Volume Properties
  Accessible surface: 518.172  Positive charged surface: 287.073  Negative charged surface: 231.099  Volume: 249.75
  Hydrophobic surface: 317.148  Hydrophilic surface: 201.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01243894
ENAMINE-ZINC01747861