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OAKWOOD-ZINC04243716

 MMsINC code: MMs02548995
Type: Neutral
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/h1-5,10,14H/b8-5-

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Potential Energy
Epot(MMFF94)=51.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.064 g/mol  logS: -3.48819  SlogP: 3.6021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.011088  Sterimol/B1: 2.23703  Sterimol/B2: 2.58716  Sterimol/B3: 2.62432
  Sterimol/B4: 5.25872  Sterimol/L: 14.0742 
 
 Surface and Volume Properties
  Accessible surface: 407.015  Positive charged surface: 140.741  Negative charged surface: 266.274  Volume: 198
  Hydrophobic surface: 267.126  Hydrophilic surface: 139.889
 
 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


MMs02548996
OAKWOOD-ZINC04243716


MMs02548997
OAKWOOD-ZINC04243716


MMs02548998
OAKWOOD-ZINC04243716


MMs02548999
OAKWOOD-ZINC04243716