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NCID-ZINC03954452

 MMsINC code: MMs02382329
Type: Neutral
Formula: C28H22O6
SMILES:   O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2ccc(cc2)C(C)C
)C1=O
InChI:   InChI=1/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.478 g/mol  logS: -8.52709  SlogP: 5.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158342  Sterimol/B1: 3.9662  Sterimol/B2: 5.0825  Sterimol/B3: 6.96192
  Sterimol/B4: 7.37051  Sterimol/L: 16.3177 
 
 Surface and Volume Properties
  Accessible surface: 683.113  Positive charged surface: 401.626  Negative charged surface: 281.487  Volume: 416.875
  Hydrophobic surface: 523.052  Hydrophilic surface: 160.061
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.