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ENAMINE-ZINC03174625

 MMsINC code: MMs01295354
Type: Neutral
Formula: C18H16N2O4
SMILES:   O(C(=O)/C(=C\c1cc(C)c(cc1C)\C=C(/C#N)\C(OC)=O)/C#N)C
InChI:   InChI=1/C18H16N2O4/c1-11-5-14(8-16(10-20)18(22)24-4)12(2)6-13(11)7-15(9-19)17(21)23-3/h5-8H,1-4H3/b15-7-,16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -4.88174  SlogP: 2.46341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607333  Sterimol/B1: 2.22288  Sterimol/B2: 3.08114  Sterimol/B3: 4.41297
  Sterimol/B4: 7.6421  Sterimol/L: 17.6706 
 
 Surface and Volume Properties
  Accessible surface: 587.118  Positive charged surface: 386.326  Negative charged surface: 200.792  Volume: 311.375
  Hydrophobic surface: 389.564  Hydrophilic surface: 197.554
 
 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.