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IBS-ZINC02106989

 MMsINC code: MMs01786579
Type: Neutral
Formula: C23H18O6
SMILES:   O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OCc1ccc(cc1)C(O)=O)c2C
InChI:   InChI=1/C23H18O6/c1-13-20(28-12-14-3-5-15(6-4-14)22(24)25)10-9-18-17-8-7-16(27-2)11-19(17)23(26)29-21(13)18/h3-11H,12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.391 g/mol  logS: -6.69009  SlogP: 4.74682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254868  Sterimol/B1: 2.5737  Sterimol/B2: 3.25332  Sterimol/B3: 4.02634
  Sterimol/B4: 6.24696  Sterimol/L: 22.2634 
 
 Surface and Volume Properties
  Accessible surface: 648.887  Positive charged surface: 385.357  Negative charged surface: 253.547  Volume: 356.5
  Hydrophobic surface: 485.203  Hydrophilic surface: 163.684
 
 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


MMs01786580
IBS-ZINC02106989