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MAYBRIDGE-ZINC00099937

 MMsINC code: MMs02131597
Type: Neutral
Formula: C18H16N2O4
SMILES:   O(CC)C(=O)/C(=C/c1ccc(cc1)\C=C(\C#N)/C(OCC)=O)/C#N
InChI:   InChI=1/C18H16N2O4/c1-3-23-17(21)15(11-19)9-13-5-7-14(8-6-13)10-16(12-20)18(22)24-4-2/h5-10H,3-4H2,1-2H3/b15-9+,16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -4.58832  SlogP: 2.62677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210997  Sterimol/B1: 2.43303  Sterimol/B2: 3.25611  Sterimol/B3: 4.14257
  Sterimol/B4: 6.83615  Sterimol/L: 20.8834 
 
 Surface and Volume Properties
  Accessible surface: 621.854  Positive charged surface: 372.698  Negative charged surface: 249.156  Volume: 314
  Hydrophobic surface: 382.145  Hydrophilic surface: 239.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.