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PUBCHEM-ZINC02531480

 MMsINC code: MMs02895075
Type: Neutral
Formula: C29H26N2O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\c1c2c(ccc1OC(=O)c1cc(ccc1)C)c
ccc2
InChI:   InChI=1/C29H26N2O6/c1-18-8-7-10-20(14-18)29(33)37-24-13-12-19-9-5-6-11-22(19)23(24)17-30-31-28(32)21-15-25(34-2)27(36-4)26(16-21)35-3/h5-17H,1-4H3,(H,31,32)/b30-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.535 g/mol  logS: -8.15515  SlogP: 5.15712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629824  Sterimol/B1: 2.32922  Sterimol/B2: 2.4825  Sterimol/B3: 6.07058
  Sterimol/B4: 11.9569  Sterimol/L: 19.0372 
 
 Surface and Volume Properties
  Accessible surface: 785.92  Positive charged surface: 542.639  Negative charged surface: 232.679  Volume: 474.875
  Hydrophobic surface: 700.398  Hydrophilic surface: 85.522
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.