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NCID-ZINC05766194

 MMsINC code: MMs02496759
Type: Neutral
Formula: C24H20O6
SMILES:   o1c(ccc1\C=C(/C(O)=O)\c1ccc(OC)cc1)\C=C(\C(OC)=O)/c1ccccc1
InChI:   InChI=1/C24H20O6/c1-28-18-10-8-17(9-11-18)21(23(25)26)14-19-12-13-20(30-19)15-22(24(27)29-2)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,25,26)/b21-14+,22-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.418 g/mol  logS: -6.2575  SlogP: 4.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724858  Sterimol/B1: 2.34154  Sterimol/B2: 3.34851  Sterimol/B3: 4.76448
  Sterimol/B4: 9.27935  Sterimol/L: 17.283 
 
 Surface and Volume Properties
  Accessible surface: 671.894  Positive charged surface: 449.209  Negative charged surface: 222.686  Volume: 381
  Hydrophobic surface: 532.675  Hydrophilic surface: 139.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02496760
NCID-ZINC05766194