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PUBCHEM-ZINC03924967

 MMsINC code: MMs03084708
Type: Neutral
Formula: C26H30O5
SMILES:   O(CC(O)=O)c1cc(OCC=C(C)C)ccc1C(=O)\C=C\c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H30O5/c1-18(2)14-15-30-21-11-12-22(24(16-21)31-17-25(28)29)23(27)13-8-19-6-9-20(10-7-19)26(3,4)5/h6-14,16H,15,17H2,1-5H3,(H,28,29)/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.521 g/mol  logS: -7.23672  SlogP: 5.6886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183994  Sterimol/B1: 2.35598  Sterimol/B2: 2.7587  Sterimol/B3: 4.46969
  Sterimol/B4: 12.9866  Sterimol/L: 20.8686 
 
 Surface and Volume Properties
  Accessible surface: 774.274  Positive charged surface: 475.2  Negative charged surface: 299.074  Volume: 427.5
  Hydrophobic surface: 566.638  Hydrophilic surface: 207.636
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03084709
PUBCHEM-ZINC03924967