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NCID-ZINC01702885

 MMsINC code: MMs02332074
Type: Neutral
Formula: C13H16N2O3
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)CCCC
InChI:   InChI=1/C13H16N2O3/c1-2-3-8-12(16)15-14-9-10-6-4-5-7-11(10)13(17)18/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -2.97922  SlogP: 2.0251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00962651  Sterimol/B1: 2.42026  Sterimol/B2: 2.55736  Sterimol/B3: 4.41297
  Sterimol/B4: 5.33066  Sterimol/L: 17.0146 
 
 Surface and Volume Properties
  Accessible surface: 506.224  Positive charged surface: 329.439  Negative charged surface: 176.785  Volume: 244
  Hydrophobic surface: 319.342  Hydrophilic surface: 186.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02332075
NCID-ZINC01702885