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ENAMINE-ZINC05505622

 MMsINC code: MMs01617727
Type: Neutral
Formula: C12H14F2N2O3
SMILES:   FC(F)Oc1ccccc1/C(=N/NC(OCC)=O)/C
InChI:   InChI=1/C12H14F2N2O3/c1-3-18-12(17)16-15-8(2)9-6-4-5-7-10(9)19-11(13)14/h4-7,11H,3H2,1-2H3,(H,16,17)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.251 g/mol  logS: -2.61469  SlogP: 3.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228233  Sterimol/B1: 2.62489  Sterimol/B2: 2.65138  Sterimol/B3: 3.38946
  Sterimol/B4: 6.37673  Sterimol/L: 13.943 
 
 Surface and Volume Properties
  Accessible surface: 470.438  Positive charged surface: 272.009  Negative charged surface: 198.429  Volume: 240.875
  Hydrophobic surface: 300.68  Hydrophilic surface: 169.758
 
 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.