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NCID-ZINC01676751

MMsINC code: MMs02311872

Type: Neutral
Formula: C11H13NO2
SMILES:   O(CC)C(=O)\C=C\c1cc(N)ccc1
InChI:   InChI=1/C11H13NO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-8H,2,12H2,1H3/b7-6+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.4146 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: 0.00773683  Sterimol/B1: 2.37507  Sterimol/B2: 2.37607  Sterimol/B3: 3.86708
  Sterimol/B4: 4.0934  Sterimol/L: 15.4375 
 
 Surface and Volume Properties
  Accessible surface: 431.219  Positive charged surface: 269.187  Negative charged surface: 162.032  Volume: 196.75
  Hydrophobic surface: 302.419  Hydrophilic surface: 128.8
 
 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.