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CHEMDIV-ZINC03908025

 MMsINC code: MMs00919938
Type: Neutral
Formula: C15H16N2O3
SMILES:   o1nc(cc1-c1ccccc1OC)C(=O)N1CCCC1
InChI:   InChI=1/C15H16N2O3/c1-19-13-7-3-2-6-11(13)14-10-12(16-20-14)15(18)17-8-4-5-9-17/h2-3,6-7,10H,4-5,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -3.22223  SlogP: 2.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330731  Sterimol/B1: 2.39854  Sterimol/B2: 2.67948  Sterimol/B3: 3.71829
  Sterimol/B4: 7.24993  Sterimol/L: 15.9929 
 
 Surface and Volume Properties
  Accessible surface: 517.376  Positive charged surface: 361.92  Negative charged surface: 155.456  Volume: 259.75
  Hydrophobic surface: 455.28  Hydrophilic surface: 62.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.