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PUBCHEM-ZINC00243830

MMsINC code: MMs02644907

Type: Neutral
Formula: C8H8FNO2
SMILES:   Fc1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C8H8FNO2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.155 g/mol  logS: -1.95877  SlogP: 2.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265048  Sterimol/B1: 2.54404  Sterimol/B2: 2.67752  Sterimol/B3: 3.78745
  Sterimol/B4: 4.01659  Sterimol/L: 12.4419 
 
 Surface and Volume Properties
  Accessible surface: 348.943  Positive charged surface: 219.999  Negative charged surface: 128.944  Volume: 151.125
  Hydrophobic surface: 284.693  Hydrophilic surface: 64.25
 
 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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Ions/Tautomers related molecules: no related molecules available.