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NCID-ZINC05341198

 MMsINC code: MMs02453537
Type: Neutral
Formula: C36H39NO6
SMILES:   O1C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(NC(=O)C)C1OCc1cc
ccc1
InChI:   InChI=1/C36H39NO6/c1-27(38)37-33-35(41-24-30-18-10-4-11-19-30)34(40-23-29-16-8-3-9-17-29)32(26-39-22-28-14-6-2-7-15-28)43-36(33)42-25-31-20-12-5-13-21-31/h2-21,32-36H,22-26H2,1H3,(H,37,38)/t32-,33-,34+,35-,36-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.709 g/mol  logS: -7.58484  SlogP: 6.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238095  Sterimol/B1: 4.26747  Sterimol/B2: 4.27242  Sterimol/B3: 7.93056
  Sterimol/B4: 11.0847  Sterimol/L: 20.7483 
 
 Surface and Volume Properties
  Accessible surface: 971.383  Positive charged surface: 591.493  Negative charged surface: 379.89  Volume: 581.125
  Hydrophobic surface: 911.023  Hydrophilic surface: 60.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.