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CHEMBLOCK-ZINC04480093

MMsINC code: MMs00553039

Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C(=O)CCC(=O)Nc1ccccc1C#N)C
InChI:   InChI=1/C12H12N2O3/c1-17-12(16)7-6-11(15)14-10-5-3-2-4-9(10)8-13/h2-5H,6-7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.10991  SlogP: 1.44998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152207  Sterimol/B1: 2.72474  Sterimol/B2: 2.78658  Sterimol/B3: 4.14728
  Sterimol/B4: 5.63809  Sterimol/L: 15.8265 
 
 Surface and Volume Properties
  Accessible surface: 470.001  Positive charged surface: 301.113  Negative charged surface: 168.888  Volume: 219.875
  Hydrophobic surface: 319.119  Hydrophilic surface: 150.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.