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NCID-ZINC05500591

 MMsINC code: MMs02468596
Type: Tautomer
Formula: C13H14O6
SMILES:   Oc1ccc(O)c(/C(=C(/O)\C)/C(=O)C)c1C(OC)=O
InChI:   InChI=1/C13H14O6/c1-6(14)10(7(2)15)11-8(16)4-5-9(17)12(11)13(18)19-3/h4-5,14,16-17H,1-3H3/b10-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.249 g/mol  logS: -1.55183  SlogP: 1.7624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.335571  Sterimol/B1: 2.96497  Sterimol/B2: 4.58213  Sterimol/B3: 5.73757
  Sterimol/B4: 6.3673  Sterimol/L: 10.8751 
 
 Surface and Volume Properties
  Accessible surface: 455.126  Positive charged surface: 283.751  Negative charged surface: 171.375  Volume: 240.25
  Hydrophobic surface: 305.01  Hydrophilic surface: 150.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02468595
NCID-ZINC05500591