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SIAL-ZINC05315797

 MMsINC code: MMs03929008
Type: Tautomer
Formula: C13H14O6
SMILES:   O(C)c1cc(ccc1O)C(=O)\C=C(\O)/C(OCC)=O
InChI:   InChI=1/C13H14O6/c1-3-19-13(17)11(16)7-10(15)8-4-5-9(14)12(6-8)18-2/h4-7,14,16H,3H2,1-2H3/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.249 g/mol  logS: -2.2935  SlogP: 1.5885  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366713  Sterimol/B1: 2.10402  Sterimol/B2: 3.62057  Sterimol/B3: 4.46982
  Sterimol/B4: 7.17328  Sterimol/L: 14.1138 
 
 Surface and Volume Properties
  Accessible surface: 505.381  Positive charged surface: 332.394  Negative charged surface: 172.987  Volume: 239.125
  Hydrophobic surface: 317.808  Hydrophilic surface: 187.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03929007
SIAL-ZINC05315797