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IBS-ZINC02087761

 MMsINC code: MMs01781989
Type: Neutral
Formula: C34H32N2O5
SMILES:   O(C)c1cc(Cc2nccc3c2cc(OC)c(OC)c3)c(NC(=O)C(c2ccccc2)c2ccccc2
)cc1OC
InChI:   InChI=1/C34H32N2O5/c1-38-29-18-24-15-16-35-28(26(24)20-31(29)40-3)17-25-19-30(39-2)32(41-4)21-27(25)36-34(37)33(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,18-21,33H,17H2,1-4H3,(H,36,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.639 g/mol  logS: -7.83591  SlogP: 6.63057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17764  Sterimol/B1: 2.47455  Sterimol/B2: 4.15165  Sterimol/B3: 7.08561
  Sterimol/B4: 9.6945  Sterimol/L: 17.9558 
 
 Surface and Volume Properties
  Accessible surface: 842.039  Positive charged surface: 592.721  Negative charged surface: 239.904  Volume: 533.875
  Hydrophobic surface: 794.966  Hydrophilic surface: 47.073
 
 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.