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NCID-ZINC05834949

 MMsINC code: MMs02504414
Type: Neutral
Formula: C36H38O7
SMILES:   O1CCOCCOc2c3Cc4cccc(Cc5c(OCCOCC1)c(Cc1cccc(Cc2ccc3)c1O)ccc5)
c4O
InChI:   InChI=1/C36H38O7/c37-33-25-5-1-6-26(33)22-30-10-4-12-32-24-28-8-2-7-27(34(28)38)23-31-11-3-9-29(21-25)35(31)42-19-17-40-15-13-39-14-16-41-18-20-43-36(30)32/h1-12,37-38H,13-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.693 g/mol  logS: -6.90472  SlogP: 5.59528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.585581  Sterimol/B1: 2.097  Sterimol/B2: 4.81247  Sterimol/B3: 8.36314
  Sterimol/B4: 8.49499  Sterimol/L: 14.824 
 
 Surface and Volume Properties
  Accessible surface: 694.803  Positive charged surface: 499.148  Negative charged surface: 195.656  Volume: 560.375
  Hydrophobic surface: 638.352  Hydrophilic surface: 56.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.