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OAKWOOD-ZINC04243664

 MMsINC code: MMs02548880
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/h1-4,15H/b5-4+

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Potential Energy
Epot(MMFF94)=68.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.126 g/mol  logS: -3.40759  SlogP: 3.785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0994317  Sterimol/B1: 3.10768  Sterimol/B2: 3.15207  Sterimol/B3: 3.25068
  Sterimol/B4: 5.26721  Sterimol/L: 12.0215 
 
 Surface and Volume Properties
  Accessible surface: 388.343  Positive charged surface: 122.972  Negative charged surface: 265.37  Volume: 176.5
  Hydrophobic surface: 160.876  Hydrophilic surface: 227.467
 
 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