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ASINEX-ZINC04894766

 MMsINC code: MMs00397363
Type: Tautomer
Formula: C12H6BrF7O2
SMILES:   Brc1ccc(cc1)/C(/O)=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI:   InChI=1/C12H6BrF7O2/c13-7-3-1-6(2-4-7)8(21)5-9(22)10(14,15)11(16,17)12(18,19)20/h1-5,21H/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.068 g/mol  logS: -5.44975  SlogP: 6.0097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109458  Sterimol/B1: 2.35516  Sterimol/B2: 3.91682  Sterimol/B3: 4.58206
  Sterimol/B4: 5.07098  Sterimol/L: 14.5998 
 
 Surface and Volume Properties
  Accessible surface: 487.816  Positive charged surface: 117.293  Negative charged surface: 370.524  Volume: 246.75
  Hydrophobic surface: 239.057  Hydrophilic surface: 248.759
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00397361
ASINEX-ZINC04894766