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PUBCHEM-ZINC02849717

MMsINC code: MMs02937555

Type: Neutral
Formula: C22H19NO3
SMILES:   O(CC(=O)Nc1cc(ccc1)C(=O)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C22H19NO3/c1-16-8-5-6-13-20(16)26-15-21(24)23-19-12-7-11-18(14-19)22(25)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.398 g/mol  logS: -5.66497  SlogP: 4.24352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273164  Sterimol/B1: 2.39414  Sterimol/B2: 2.78807  Sterimol/B3: 4.32209
  Sterimol/B4: 8.06723  Sterimol/L: 20.0317 
 
 Surface and Volume Properties
  Accessible surface: 633.525  Positive charged surface: 357.56  Negative charged surface: 275.965  Volume: 340
  Hydrophobic surface: 550.424  Hydrophilic surface: 83.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.