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ENAMINE-ZINC03434851

 MMsINC code: MMs01439996
Type: Neutral
Formula: C11H9NO2
SMILES:   o1c(ccc1C(=O)N)-c1ccccc1
InChI:   InChI=1/C11H9NO2/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -3.78375  SlogP: 2.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.33579e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09863  Sterimol/B3: 3.50609
  Sterimol/B4: 4.78107  Sterimol/L: 12.884 
 
 Surface and Volume Properties
  Accessible surface: 389.209  Positive charged surface: 213.584  Negative charged surface: 175.625  Volume: 181.25
  Hydrophobic surface: 274.94  Hydrophilic surface: 114.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.