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PUBCHEM-ZINC01433312

 MMsINC code: MMs02805203
Type: Neutral
Formula: C11H14N2O3
SMILES:   O(C(=O)N(CC)CC)c1cnccc1C=O
InChI:   InChI=1/C11H14N2O3/c1-3-13(4-2)11(15)16-10-7-12-6-5-9(10)8-14/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -0.86866  SlogP: 1.7347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12285  Sterimol/B1: 2.25253  Sterimol/B2: 3.02705  Sterimol/B3: 3.83442
  Sterimol/B4: 6.40507  Sterimol/L: 12.0453 
 
 Surface and Volume Properties
  Accessible surface: 437.233  Positive charged surface: 307.913  Negative charged surface: 129.321  Volume: 216
  Hydrophobic surface: 297.469  Hydrophilic surface: 139.764
 
 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.