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ENAMINE-ZINC03407153

 MMsINC code: MMs01423507
Type: Tautomer
Formula: C18H16N2O3
SMILES:   O(C)c1ccccc1-c1nn(cc1C(O)=O)Cc1ccccc1
InChI:   InChI=1/C18H16N2O3/c1-23-16-10-6-5-9-14(16)17-15(18(21)22)12-20(19-17)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -3.89779  SlogP: 3.5716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110959  Sterimol/B1: 2.12721  Sterimol/B2: 2.71541  Sterimol/B3: 4.63165
  Sterimol/B4: 9.20454  Sterimol/L: 13.6576 
 
 Surface and Volume Properties
  Accessible surface: 545.078  Positive charged surface: 354.281  Negative charged surface: 190.797  Volume: 295.125
  Hydrophobic surface: 424.119  Hydrophilic surface: 120.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01423506
ENAMINE-ZINC03407153