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AURORAFEINCHEMIE-ZINC04334920

 MMsINC code: MMs00469499
Type: Tautomer
Formula: C12H12FNO2
SMILES:   Fc1ccccc1N\C(\C)=C/1\CCOC\1=O
InChI:   InChI=1/C12H12FNO2/c1-8(9-6-7-16-12(9)15)14-11-5-3-2-4-10(11)13/h2-5,14H,6-7H2,1H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.231 g/mol  logS: -2.50357  SlogP: 2.4585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137212  Sterimol/B1: 2.07826  Sterimol/B2: 2.48816  Sterimol/B3: 4.42453
  Sterimol/B4: 5.56462  Sterimol/L: 12.3001 
 
 Surface and Volume Properties
  Accessible surface: 412.155  Positive charged surface: 246.763  Negative charged surface: 165.392  Volume: 205.5
  Hydrophobic surface: 339.937  Hydrophilic surface: 72.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00469498
AURORAFEINCHEMIE-ZINC04334920