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NCID-ZINC01732826

 MMsINC code: MMs02355451
Type: Neutral
Formula: C8H10F3NO3
SMILES:   FC(F)(F)C(=O)NC1(CCCC1)C(O)=O
InChI:   InChI=1/C8H10F3NO3/c9-8(10,11)5(13)12-7(6(14)15)3-1-2-4-7/h1-4H2,(H,12,13)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.166 g/mol  logS: -1.79786  SlogP: 1.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254255  Sterimol/B1: 2.51602  Sterimol/B2: 2.72536  Sterimol/B3: 4.42808
  Sterimol/B4: 5.79461  Sterimol/L: 10.583 
 
 Surface and Volume Properties
  Accessible surface: 371.306  Positive charged surface: 183.902  Negative charged surface: 187.404  Volume: 173
  Hydrophobic surface: 159.468  Hydrophilic surface: 211.838
 
 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


MMs02355452
NCID-ZINC01732826