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PUBCHEM-ZINC03996450

 MMsINC code: MMs03086546
Type: Tautomer
Formula: C16H15NO
SMILES:   O=C(\C=C/c1ncccc1)c1ccc(cc1)CC
InChI:   InChI=1/C16H15NO/c1-2-13-6-8-14(9-7-13)16(18)11-10-15-5-3-4-12-17-15/h3-12H,2H2,1H3/b11-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.302 g/mol  logS: -3.84743  SlogP: 3.54007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294369  Sterimol/B1: 2.39729  Sterimol/B2: 3.55691  Sterimol/B3: 3.99077
  Sterimol/B4: 4.2469  Sterimol/L: 16.5285 
 
 Surface and Volume Properties
  Accessible surface: 490.035  Positive charged surface: 295.661  Negative charged surface: 194.374  Volume: 248.375
  Hydrophobic surface: 439.356  Hydrophilic surface: 50.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03086545
PUBCHEM-ZINC03996450