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NCID-ZINC01569921

 MMsINC code: MMs02230417
Type: Neutral
Formula: C36H38O6
SMILES:   O1c2c(CCC1(C)C)c(O)c(-c1c(O)c3CCC(Oc3cc1OCc1ccccc1)(C)C)c(OC
c1ccccc1)c2
InChI:   InChI=1/C36H38O6/c1-35(2)17-15-25-27(41-35)19-29(39-21-23-11-7-5-8-12-23)31(33(25)37)32-30(40-22-24-13-9-6-10-14-24)20-28-26(34(32)38)16-18-36(3,4)42-28/h5-14,19-20,37-38H,15-18,21-22H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.694 g/mol  logS: -8.9048  SlogP: 8.66274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464302  Sterimol/B1: 3.9257  Sterimol/B2: 6.68857  Sterimol/B3: 8.20214
  Sterimol/B4: 8.77225  Sterimol/L: 18.2965 
 
 Surface and Volume Properties
  Accessible surface: 920.139  Positive charged surface: 591.967  Negative charged surface: 328.171  Volume: 558.625
  Hydrophobic surface: 768.024  Hydrophilic surface: 152.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.