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OAKWOOD-ZINC04243664

 MMsINC code: MMs02548882
Type: Tautomer
Formula: C9H5F5O3
SMILES:   FC(F)(/C(/O)=C\C(=O)c1occc1)C(F)(F)F
InChI:   InChI=1/C9H5F5O3/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-4,16H/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.126 g/mol  logS: -3.40759  SlogP: 3.9416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0251029  Sterimol/B1: 2.59543  Sterimol/B2: 2.68992  Sterimol/B3: 3.15789
  Sterimol/B4: 4.1069  Sterimol/L: 12.4816 
 
 Surface and Volume Properties
  Accessible surface: 385.753  Positive charged surface: 112.116  Negative charged surface: 273.637  Volume: 174
  Hydrophobic surface: 185.086  Hydrophilic surface: 200.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02548878
OAKWOOD-ZINC04243664