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MAYBRIDGE-ZINC00077309

 MMsINC code: MMs02128243
Type: Neutral
Formula: C7H4F3NO2
SMILES:   FC(F)(F)c1ccncc1C(O)=O
InChI:   InChI=1/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.108 g/mol  logS: -1.15269  SlogP: 2.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427888  Sterimol/B1: 2.63758  Sterimol/B2: 2.63954  Sterimol/B3: 4.13502
  Sterimol/B4: 4.16846  Sterimol/L: 9.73154 
 
 Surface and Volume Properties
  Accessible surface: 312.481  Positive charged surface: 158.29  Negative charged surface: 154.191  Volume: 138.375
  Hydrophobic surface: 126.749  Hydrophilic surface: 185.732
 
 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


MMs02128244
MAYBRIDGE-ZINC00077309