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NCID-ZINC01625060

 MMsINC code: MMs02271913
Type: Neutral
Formula: C15H15NO4
SMILES:   O(C(=O)C(=Cc1cc(ccc1)C#N)C(OCC)=O)CC
InChI:   InChI=1/C15H15NO4/c1-3-19-14(17)13(15(18)20-4-2)9-11-6-5-7-12(8-11)10-16/h5-9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -3.69554  SlogP: 2.06788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672622  Sterimol/B1: 2.54555  Sterimol/B2: 2.64478  Sterimol/B3: 4.64406
  Sterimol/B4: 7.85868  Sterimol/L: 14.6423 
 
 Surface and Volume Properties
  Accessible surface: 518.365  Positive charged surface: 324.997  Negative charged surface: 193.367  Volume: 265.375
  Hydrophobic surface: 347.232  Hydrophilic surface: 171.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.