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NCID-ZINC01732826

 MMsINC code: MMs02355452
Type: Ionized
Formula: C8H9F3NO3-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.158 g/mol  logS: -2.05831  SlogP: 0.1475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297853  Sterimol/B1: 2.26767  Sterimol/B2: 2.79799  Sterimol/B3: 4.34171
  Sterimol/B4: 5.9544  Sterimol/L: 10.2836 
 
 Surface and Volume Properties
  Accessible surface: 372.416  Positive charged surface: 150.721  Negative charged surface: 221.695  Volume: 170.625
  Hydrophobic surface: 157.152  Hydrophilic surface: 215.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02355451
NCID-ZINC01732826