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PUBCHEM-ZINC05117279

 MMsINC code: MMs03204862
Type: Tautomer
Formula: C15H16N2O3
SMILES:   O1c2cc(N3C4C(CCCC4)C(=N)C3=O)ccc2OC1
InChI:   InChI=1/C15H16N2O3/c16-14-10-3-1-2-4-11(10)17(15(14)18)9-5-6-12-13(7-9)20-8-19-12/h5-7,10-11,16H,1-4,8H2/b16-14+/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -3.14288  SlogP: 2.34047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150949  Sterimol/B1: 2.60504  Sterimol/B2: 3.03223  Sterimol/B3: 4.85881
  Sterimol/B4: 5.88733  Sterimol/L: 13.2734 
 
 Surface and Volume Properties
  Accessible surface: 469.549  Positive charged surface: 316.431  Negative charged surface: 153.118  Volume: 251.375
  Hydrophobic surface: 319.695  Hydrophilic surface: 149.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03204861
PUBCHEM-ZINC05117279