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PUBCHEM-ZINC00239730

 MMsINC code: MMs02644324
Type: Tautomer
Formula: C16H16N2O3
SMILES:   O1c2cc(ccc2OC1)\C=C\1/N=C2N(CCCCC2)C/1=O
InChI:   InChI=1/C16H16N2O3/c19-16-12(17-15-4-2-1-3-7-18(15)16)8-11-5-6-13-14(9-11)21-10-20-13/h5-6,8-9H,1-4,7,10H2/b12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -3.21848  SlogP: 2.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038572  Sterimol/B1: 2.66359  Sterimol/B2: 2.95849  Sterimol/B3: 3.35283
  Sterimol/B4: 6.58679  Sterimol/L: 14.3298 
 
 Surface and Volume Properties
  Accessible surface: 500.625  Positive charged surface: 340.341  Negative charged surface: 160.285  Volume: 265.25
  Hydrophobic surface: 395.105  Hydrophilic surface: 105.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02644322
PUBCHEM-ZINC00239730