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OAKWOOD-ZINC04243716

 MMsINC code: MMs02548996
Type: Tautomer
Formula: C10H7BrF2O2
SMILES:   Brc1ccc(cc1)C(=O)CC(=O)C(F)F
InChI:   InChI=1/C10H7BrF2O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-4,10H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.064 g/mol  logS: -3.52156  SlogP: 3.276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0176206  Sterimol/B1: 2.33337  Sterimol/B2: 2.53751  Sterimol/B3: 2.56825
  Sterimol/B4: 5.24455  Sterimol/L: 14.2762 
 
 Surface and Volume Properties
  Accessible surface: 412.097  Positive charged surface: 147.802  Negative charged surface: 264.296  Volume: 197.5
  Hydrophobic surface: 272.393  Hydrophilic surface: 139.704
 
 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:


MMs02548995
OAKWOOD-ZINC04243716