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IBS-ZINC00531673

 MMsINC code: MMs01747994
Type: Tautomer
Formula: C13H15NO2
SMILES:   Oc1ccc(cc1N\C=C\1/CCCC/1=O)C
InChI:   InChI=1/C13H15NO2/c1-9-5-6-13(16)11(7-9)14-8-10-3-2-4-12(10)15/h5-8,14,16H,2-4H2,1H3/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.02127  SlogP: 2.74942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0218583  Sterimol/B1: 2.34954  Sterimol/B2: 2.64189  Sterimol/B3: 2.90204
  Sterimol/B4: 6.80998  Sterimol/L: 13.2842 
 
 Surface and Volume Properties
  Accessible surface: 450.404  Positive charged surface: 276.457  Negative charged surface: 173.948  Volume: 218
  Hydrophobic surface: 353.803  Hydrophilic surface: 96.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01747993
IBS-ZINC00531673