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NCID-ZINC01707240

 MMsINC code: MMs02335491
Type: Neutral
Formula: C4H5Br2F3O
SMILES:   BrC(OCC(F)(F)F)CBr
InChI:   InChI=1/C4H5Br2F3O/c5-1-3(6)10-2-4(7,8)9/h3H,1-2H2/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.885 g/mol  logS: -2.88396  SlogP: 3.521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158831  Sterimol/B1: 2.40604  Sterimol/B2: 3.28128  Sterimol/B3: 3.79972
  Sterimol/B4: 4.24457  Sterimol/L: 9.88628 
 
 Surface and Volume Properties
  Accessible surface: 346.022  Positive charged surface: 92.1279  Negative charged surface: 253.894  Volume: 155.25
  Hydrophobic surface: 86.6329  Hydrophilic surface: 259.3891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.