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OAKWOOD-ZINC04243716

 MMsINC code: MMs02548998
Type: Tautomer
Formula: C10H7BrF2O2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(/O)\C(F)F
InChI:   InChI=1/C10H7BrF2O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-5,10,15H/b9-5-

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Potential Energy
Epot(MMFF94)=66.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.064 g/mol  logS: -3.48819  SlogP: 3.7587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0128583  Sterimol/B1: 2.53688  Sterimol/B2: 2.63677  Sterimol/B3: 2.63936
  Sterimol/B4: 5.24204  Sterimol/L: 13.7514 
 
 Surface and Volume Properties
  Accessible surface: 416.162  Positive charged surface: 138.029  Negative charged surface: 278.134  Volume: 195.25
  Hydrophobic surface: 267.202  Hydrophilic surface: 148.96
 
 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:


MMs02548995
OAKWOOD-ZINC04243716