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PUBCHEM-ZINC04098626

 MMsINC code: MMs03091125
Type: Neutral
Formula: C28H22O6
SMILES:   Oc1cc(cc(O)c1)C1C2C(=CC(=O)C(C1c1ccc(O)cc1)C2=O)\C=C\c1ccc(O
)cc1
InChI:   InChI=1/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H/b4-1+/t24-,25-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.478 g/mol  logS: -5.43997  SlogP: 4.414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191422  Sterimol/B1: 4.1991  Sterimol/B2: 5.10492  Sterimol/B3: 5.10679
  Sterimol/B4: 8.23658  Sterimol/L: 17.9713 
 
 Surface and Volume Properties
  Accessible surface: 717.768  Positive charged surface: 389.142  Negative charged surface: 328.626  Volume: 423.75
  Hydrophobic surface: 451.668  Hydrophilic surface: 266.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.