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PUBCHEM-ZINC01663668

 MMsINC code: MMs02818422
Type: Neutral
Formula: C23H15NO3
SMILES:   Oc1cc2c3c(n(c2cc1)Cc1ccccc1)C(=O)c1c(cccc1)C3=O
InChI:   InChI=1/C23H15NO3/c25-15-10-11-19-18(12-15)20-21(24(19)13-14-6-2-1-3-7-14)23(27)17-9-5-4-8-16(17)22(20)26/h1-12,25H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.377 g/mol  logS: -5.62778  SlogP: 4.437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907254  Sterimol/B1: 2.24481  Sterimol/B2: 2.47491  Sterimol/B3: 5.11771
  Sterimol/B4: 10.7352  Sterimol/L: 14.3088 
 
 Surface and Volume Properties
  Accessible surface: 569.189  Positive charged surface: 297.394  Negative charged surface: 265.903  Volume: 333.375
  Hydrophobic surface: 452.568  Hydrophilic surface: 116.621
 
 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.