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ENAMINE-ZINC02637222

MMsINC code: MMs01266458

Type: Neutral
Formula: C16H16N2O4
SMILES:   O(C)c1ccccc1CNC(=O)COC(=O)c1ccncc1
InChI:   InChI=1/C16H16N2O4/c1-21-14-5-3-2-4-13(14)10-18-15(19)11-22-16(20)12-6-8-17-9-7-12/h2-9H,10-11H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -2.49932  SlogP: 1.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549655  Sterimol/B1: 2.30641  Sterimol/B2: 3.39524  Sterimol/B3: 4.32879
  Sterimol/B4: 7.16595  Sterimol/L: 18.1596 
 
 Surface and Volume Properties
  Accessible surface: 573.295  Positive charged surface: 402.055  Negative charged surface: 171.24  Volume: 283.875
  Hydrophobic surface: 461.638  Hydrophilic surface: 111.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.