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ALFAAESAR-ZINC00157063

 MMsINC code: MMs00020274
Type: Neutral
Formula: C11H13NO2
SMILES:   O(CC)C(=O)\C=C\c1ccc(N)cc1
InChI:   InChI=1/C11H13NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2,12H2,1H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -2.32052  SlogP: 1.8451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0076311  Sterimol/B1: 2.37493  Sterimol/B2: 2.37608  Sterimol/B3: 2.96998
  Sterimol/B4: 4.85844  Sterimol/L: 15.5733 
 
 Surface and Volume Properties
  Accessible surface: 427.272  Positive charged surface: 268.127  Negative charged surface: 159.145  Volume: 194.875
  Hydrophobic surface: 299.995  Hydrophilic surface: 127.277
 
 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.