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PUBCHEM-ZINC04571378

 MMsINC code: MMs03135950
Type: Neutral
Formula: C39H39NO6
SMILES:   O(Cc1ccccc1)c1cc(cc(OC)c1COc1ccccc1)CCNC(=O)Cc1cc(OC)c(OCc2c
cccc2)cc1
InChI:   InChI=1/C39H39NO6/c1-42-36-22-32(23-37(46-27-30-14-8-4-9-15-30)34(36)28-44-33-16-10-5-11-17-33)20-21-40-39(41)25-31-18-19-35(38(24-31)43-2)45-26-29-12-6-3-7-13-29/h3-19,22-24H,20-21,25-28H2,1-2H3,(H,40,41)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 617.742 g/mol  logS: -8.97745  SlogP: 8.14134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695654  Sterimol/B1: 3.92607  Sterimol/B2: 4.30803  Sterimol/B3: 7.31101
  Sterimol/B4: 10.6675  Sterimol/L: 27.9543 
 
 Surface and Volume Properties
  Accessible surface: 1100.71  Positive charged surface: 733.329  Negative charged surface: 367.384  Volume: 619.125
  Hydrophobic surface: 1022.94  Hydrophilic surface: 77.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.