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ENAMINE-ZINC05020109

 MMsINC code: MMs01576210
Type: Neutral
Formula: C12H14F2N2O3
SMILES:   FC(F)Oc1ccc(cc1)/C(=N\NC(OC)=O)/CC
InChI:   InChI=1/C12H14F2N2O3/c1-3-10(15-16-12(17)18-2)8-4-6-9(7-5-8)19-11(13)14/h4-7,11H,3H2,1-2H3,(H,16,17)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.251 g/mol  logS: -2.48925  SlogP: 3.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313286  Sterimol/B1: 2.05176  Sterimol/B2: 2.55951  Sterimol/B3: 3.52324
  Sterimol/B4: 7.59418  Sterimol/L: 15.2516 
 
 Surface and Volume Properties
  Accessible surface: 488.494  Positive charged surface: 294.712  Negative charged surface: 193.783  Volume: 238.375
  Hydrophobic surface: 307.59  Hydrophilic surface: 180.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.