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PUBCHEM-ZINC00492254

 MMsINC code: MMs02692720
Type: Neutral
Formula: C16H18N2O3
SMILES:   O(C)c1cc(ccc1OC)\C=N\N1C(=CC(=CC1=O)C)C
InChI:   InChI=1/C16H18N2O3/c1-11-7-12(2)18(16(19)8-11)17-10-13-5-6-14(20-3)15(9-13)21-4/h5-10H,1-4H3/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -3.32881  SlogP: 2.73  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634102  Sterimol/B1: 3.42522  Sterimol/B2: 4.25734  Sterimol/B3: 4.63638
  Sterimol/B4: 4.84774  Sterimol/L: 16.9076 
 
 Surface and Volume Properties
  Accessible surface: 552.668  Positive charged surface: 381.957  Negative charged surface: 170.711  Volume: 281.125
  Hydrophobic surface: 487.971  Hydrophilic surface: 64.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.