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ALFAAESAR-ZINC02513201

 MMsINC code: MMs00023342
Type: Neutral
Formula: C6H2F3NO2
SMILES:   Fc1c(C(O)=O)c(F)cnc1F
InChI:   InChI=1/C6H2F3NO2/c7-2-1-10-5(9)4(8)3(2)6(11)12/h1H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.081 g/mol  logS: -1.29234  SlogP: 1.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623327  Sterimol/B1: 2.56214  Sterimol/B2: 2.66207  Sterimol/B3: 3.16687
  Sterimol/B4: 5.10585  Sterimol/L: 9.10714 
 
 Surface and Volume Properties
  Accessible surface: 301.436  Positive charged surface: 130.459  Negative charged surface: 170.977  Volume: 119.125
  Hydrophobic surface: 172.791  Hydrophilic surface: 128.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00023343
ALFAAESAR-ZINC02513201