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CHEMDIV-ZINC01140219

 MMsINC code: MMs00863176
Type: Neutral
Formula: C23H18O6
SMILES:   O1c2c(ccc(OCc3cc(oc3C)C(O)=O)c2C)C(=CC1=O)c1ccccc1
InChI:   InChI=1/C23H18O6/c1-13-19(27-12-16-10-20(23(25)26)28-14(16)2)9-8-17-18(11-21(24)29-22(13)17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.391 g/mol  logS: -6.5616  SlogP: 4.60803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253985  Sterimol/B1: 3.13343  Sterimol/B2: 3.34855  Sterimol/B3: 3.49339
  Sterimol/B4: 8.4613  Sterimol/L: 18.8421 
 
 Surface and Volume Properties
  Accessible surface: 660.072  Positive charged surface: 363.968  Negative charged surface: 296.104  Volume: 360.125
  Hydrophobic surface: 482.092  Hydrophilic surface: 177.98
 
 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


MMs00863177
CHEMDIV-ZINC01140219