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ENAMINE-ZINC03180226

 MMsINC code: MMs01297373
Type: Neutral
Formula: C13H12F2N2O4
SMILES:   FC(F)Oc1ccccc1\C=N\NC(=O)C=1OCCOC=1
InChI:   InChI=1/C13H12F2N2O4/c14-13(15)21-10-4-2-1-3-9(10)7-16-17-12(18)11-8-19-5-6-20-11/h1-4,7-8,13H,5-6H2,(H,17,18)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.245 g/mol  logS: -2.43318  SlogP: 2.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124609  Sterimol/B1: 2.79054  Sterimol/B2: 2.88278  Sterimol/B3: 2.94896
  Sterimol/B4: 6.64384  Sterimol/L: 16.4034 
 
 Surface and Volume Properties
  Accessible surface: 504.422  Positive charged surface: 300.364  Negative charged surface: 204.058  Volume: 249.375
  Hydrophobic surface: 335.539  Hydrophilic surface: 168.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.