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NCID-ZINC01654729

 MMsINC code: MMs02293413
Type: Neutral
Formula: C16H14N2O4
SMILES:   O(C)c1nc(OC)ncc1C#CC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C16H14N2O4/c1-20-13-6-4-5-11(9-13)14(19)8-7-12-10-17-16(22-3)18-15(12)21-2/h4-6,9-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -4.35293  SlogP: 1.73681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00604866  Sterimol/B1: 2.37788  Sterimol/B2: 2.37926  Sterimol/B3: 4.98814
  Sterimol/B4: 5.01279  Sterimol/L: 19.3815 
 
 Surface and Volume Properties
  Accessible surface: 564.073  Positive charged surface: 409.08  Negative charged surface: 154.993  Volume: 280.125
  Hydrophobic surface: 461.702  Hydrophilic surface: 102.371
 
 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.