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NCID-ZINC04683563

 MMsINC code: MMs02393115
Type: Neutral
Formula: C25H28N2O6
SMILES:   O(Cc1ccccc1)c1cc2c([nH]cc2CC(NC(=O)C)(C(OCC)=O)C(OCC)=O)cc1
InChI:   InChI=1/C25H28N2O6/c1-4-31-23(29)25(27-17(3)28,24(30)32-5-2)14-19-15-26-22-12-11-20(13-21(19)22)33-16-18-9-7-6-8-10-18/h6-13,15,26H,4-5,14,16H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.507 g/mol  logS: -5.17878  SlogP: 3.55687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096825  Sterimol/B1: 2.40871  Sterimol/B2: 3.92448  Sterimol/B3: 6.09561
  Sterimol/B4: 8.83296  Sterimol/L: 19.8064 
 
 Surface and Volume Properties
  Accessible surface: 787.329  Positive charged surface: 492.13  Negative charged surface: 289.91  Volume: 433.75
  Hydrophobic surface: 629.939  Hydrophilic surface: 157.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.