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PUBCHEM-ZINC05854394

 MMsINC code: MMs03418772
Type: Neutral
Formula: C25H26O6
SMILES:   O1C=C(c2ccc(O)cc2O)C(=O)c2c1c(CC=C(C)C)c(O)c(CC=C(C)C)c2O
InChI:   InChI=1/C25H26O6/c1-13(2)5-8-17-22(28)18(9-6-14(3)4)25-21(23(17)29)24(30)19(12-31-25)16-10-7-15(26)11-20(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.477 g/mol  logS: -6.4494  SlogP: 5.14254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0897753  Sterimol/B1: 2.28601  Sterimol/B2: 3.30409  Sterimol/B3: 4.89611
  Sterimol/B4: 10.7966  Sterimol/L: 16.8428 
 
 Surface and Volume Properties
  Accessible surface: 703.021  Positive charged surface: 468.383  Negative charged surface: 234.638  Volume: 405.625
  Hydrophobic surface: 512.009  Hydrophilic surface: 191.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.