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PUBCHEM-ZINC05158591

 MMsINC code: MMs03214779
Type: Neutral
Formula: C22H24O5
SMILES:   O1c2c(C=CC1=O)c(OC\C=C(/CCC=C(C)C)\C)c1c(occ1)c2OC
InChI:   InChI=1/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.429 g/mol  logS: -7.32798  SlogP: 5.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944025  Sterimol/B1: 2.40892  Sterimol/B2: 5.9448  Sterimol/B3: 6.36439
  Sterimol/B4: 7.15896  Sterimol/L: 19.1475 
 
 Surface and Volume Properties
  Accessible surface: 667.915  Positive charged surface: 423.056  Negative charged surface: 239.916  Volume: 366
  Hydrophobic surface: 554.379  Hydrophilic surface: 113.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.