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CHEMDIV-ZINC03908559

 MMsINC code: MMs00920312
Type: Neutral
Formula: C19H16N2O3
SMILES:   o1nc(cc1-c1ccccc1O)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C19H16N2O3/c22-17-8-4-3-7-15(17)18-11-16(20-24-18)19(23)21-10-9-13-5-1-2-6-14(13)12-21/h1-8,11,22H,9-10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -4.20929  SlogP: 3.51207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671028  Sterimol/B1: 3.05346  Sterimol/B2: 3.42869  Sterimol/B3: 4.84777
  Sterimol/B4: 6.36228  Sterimol/L: 17.1775 
 
 Surface and Volume Properties
  Accessible surface: 568.011  Positive charged surface: 332.997  Negative charged surface: 235.014  Volume: 300.625
  Hydrophobic surface: 471.02  Hydrophilic surface: 96.991
 
 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.