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PUBCHEM-ZINC04100821

 MMsINC code: MMs03091609
Type: Neutral
Formula: C26H32O6
SMILES:   O(Cc1ccccc1)C1C(OCc2ccccc2)C(OCC=C)C(O)C(O)C1OCC=C
InChI:   InChI=1/C26H32O6/c1-3-15-29-23-21(27)22(28)24(30-16-4-2)26(32-18-20-13-9-6-10-14-20)25(23)31-17-19-11-7-5-8-12-19/h3-14,21-28H,1-2,15-18H2/t21-,22-,23-,24-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.536 g/mol  logS: -4.43312  SlogP: 3.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287448  Sterimol/B1: 2.097  Sterimol/B2: 2.38059  Sterimol/B3: 7.89744
  Sterimol/B4: 10.9776  Sterimol/L: 16.9868 
 
 Surface and Volume Properties
  Accessible surface: 776.534  Positive charged surface: 486.429  Negative charged surface: 290.104  Volume: 442.5
  Hydrophobic surface: 582.316  Hydrophilic surface: 194.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.