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CHEMBLOCK-ZINC02228058

 MMsINC code: MMs00530707
Type: Neutral
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/h1-5,15H/b8-5-

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Potential Energy
Epot(MMFF94)=59.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.054 g/mol  logS: -4.04307  SlogP: 3.8993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0143845  Sterimol/B1: 2.56002  Sterimol/B2: 2.63273  Sterimol/B3: 2.71132
  Sterimol/B4: 5.26102  Sterimol/L: 14.1785 
 
 Surface and Volume Properties
  Accessible surface: 417.919  Positive charged surface: 113.912  Negative charged surface: 304.007  Volume: 199.375
  Hydrophobic surface: 250.178  Hydrophilic surface: 167.741
 
 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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Ions/Tautomers related molecules


MMs00530708
CHEMBLOCK-ZINC02228058


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MMs00530710
CHEMBLOCK-ZINC02228058