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OAKWOOD-ZINC04312750

 MMsINC code: MMs02553011
Type: Neutral
Formula: C9H6F3NO3
SMILES:   FC(F)(F)c1cc(NC(=O)C(O)=O)ccc1
InChI:   InChI=1/C9H6F3NO3/c10-9(11,12)5-2-1-3-6(4-5)13-7(14)8(15)16/h1-4H,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.145 g/mol  logS: -2.63936  SlogP: 2.04  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305956  Sterimol/B1: 2.39181  Sterimol/B2: 2.48558  Sterimol/B3: 3.04757
  Sterimol/B4: 6.03536  Sterimol/L: 12.2598 
 
 Surface and Volume Properties
  Accessible surface: 386.059  Positive charged surface: 152.213  Negative charged surface: 233.846  Volume: 174.625
  Hydrophobic surface: 131.606  Hydrophilic surface: 254.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02553012
OAKWOOD-ZINC04312750