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OAKWOOD-ZINC04243664

 MMsINC code: MMs02548879
Type: Tautomer
Formula: C9H5F5O3
SMILES:   FC(F)(C(=O)CC(=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/h1-3H,4H2

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Potential Energy
Epot(MMFF94)=50.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.126 g/mol  logS: -3.44096  SlogP: 3.4589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0490165  Sterimol/B1: 3.24315  Sterimol/B2: 3.35219  Sterimol/B3: 3.6119
  Sterimol/B4: 3.93769  Sterimol/L: 12.8299 
 
 Surface and Volume Properties
  Accessible surface: 392.097  Positive charged surface: 113.287  Negative charged surface: 278.81  Volume: 175.375
  Hydrophobic surface: 168.885  Hydrophilic surface: 223.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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