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APOLLO-ZINC02560197

 MMsINC code: MMs00053816
Type: Ionized
Formula: C9H5F4O2-
SMILES:   Fc1cc(ccc1C(F)(F)F)CC(=O)[O-]
InChI:   InChI=1/C9H6F4O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.129 g/mol  logS: -3.02773  SlogP: 1.44837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793826  Sterimol/B1: 2.38701  Sterimol/B2: 2.48552  Sterimol/B3: 3.45648
  Sterimol/B4: 5.01483  Sterimol/L: 10.7188 
 
 Surface and Volume Properties
  Accessible surface: 357.395  Positive charged surface: 113.854  Negative charged surface: 243.542  Volume: 161.5
  Hydrophobic surface: 172.115  Hydrophilic surface: 185.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00053815
APOLLO-ZINC02560197