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PUBCHEM-ZINC02527765

 MMsINC code: MMs02893822
Type: Ionized
Formula: C9H5ClF3O2-
SMILES:   Clc1cc(C(F)(F)F)c(cc1)CC(=O)[O-]
InChI:   InChI=1/C9H6ClF3O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.584 g/mol  logS: -3.46704  SlogP: 1.96267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113726  Sterimol/B1: 2.50106  Sterimol/B2: 2.84743  Sterimol/B3: 3.60527
  Sterimol/B4: 6.46077  Sterimol/L: 11.009 
 
 Surface and Volume Properties
  Accessible surface: 369.799  Positive charged surface: 97.0927  Negative charged surface: 272.706  Volume: 173.125
  Hydrophobic surface: 200.405  Hydrophilic surface: 169.394
 
 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:


MMs02893821
PUBCHEM-ZINC02527765