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ALFAAESAR-ZINC02511838

 MMsINC code: MMs00023312
Type: Neutral
Formula: C8H8FNO2
SMILES:   Fc1cc(C(OC)=O)c(N)cc1
InChI:   InChI=1/C8H8FNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.155 g/mol  logS: -1.78247  SlogP: 1.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134476  Sterimol/B1: 2.3166  Sterimol/B2: 2.42547  Sterimol/B3: 4.10646
  Sterimol/B4: 4.67208  Sterimol/L: 11.1056 
 
 Surface and Volume Properties
  Accessible surface: 337.86  Positive charged surface: 222.71  Negative charged surface: 115.15  Volume: 150.375
  Hydrophobic surface: 258.443  Hydrophilic surface: 79.417
 
 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.