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ENAMINE-ZINC03223710

 MMsINC code: MMs01314885
Type: Neutral
Formula: C16H13NO
SMILES:   O(CC=C)c1ccc(cc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C16H13NO/c1-2-11-18-16-9-7-15(8-10-16)14-5-3-13(12-17)4-6-14/h2-10H,1,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.286 g/mol  logS: -4.7088  SlogP: 3.79008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00893512  Sterimol/B1: 2.1133  Sterimol/B2: 3.11904  Sterimol/B3: 3.37951
  Sterimol/B4: 4.7801  Sterimol/L: 18.45 
 
 Surface and Volume Properties
  Accessible surface: 483.385  Positive charged surface: 243.359  Negative charged surface: 229.837  Volume: 246.25
  Hydrophobic surface: 338.049  Hydrophilic surface: 145.336
 
 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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Ions/Tautomers related molecules: no related molecules available.