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CHEMBRIDGE-ZINC04902604

 MMsINC code: MMs00809901
Type: Neutral
Formula: C17H19NO4
SMILES:   o1cccc1/C(=N/OC(=O)c1ccc(OCCCC)cc1)/C
InChI:   InChI=1/C17H19NO4/c1-3-4-11-20-15-9-7-14(8-10-15)17(19)22-18-13(2)16-6-5-12-21-16/h5-10,12H,3-4,11H2,1-2H3/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -4.83453  SlogP: 4.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00682378  Sterimol/B1: 2.37547  Sterimol/B2: 2.5116  Sterimol/B3: 3.16488
  Sterimol/B4: 6.09507  Sterimol/L: 20.5176 
 
 Surface and Volume Properties
  Accessible surface: 601.856  Positive charged surface: 361.783  Negative charged surface: 240.073  Volume: 298.75
  Hydrophobic surface: 511.795  Hydrophilic surface: 90.061
 
 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.