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CHEMBLOCK-ZINC02228058

 MMsINC code: MMs00530710
Type: Tautomer
Formula: C10H6BrF3O2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(\O)/C(F)(F)F
InChI:   InChI=1/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,16H/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.054 g/mol  logS: -4.04307  SlogP: 4.0559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0141569  Sterimol/B1: 2.48287  Sterimol/B2: 2.57869  Sterimol/B3: 2.69207
  Sterimol/B4: 5.04362  Sterimol/L: 13.9165 
 
 Surface and Volume Properties
  Accessible surface: 412.237  Positive charged surface: 116.057  Negative charged surface: 296.18  Volume: 199.125
  Hydrophobic surface: 259.027  Hydrophilic surface: 153.21
 
 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:


MMs00530707
CHEMBLOCK-ZINC02228058