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NANOSIN-ZINC04644817

 MMsINC code: MMs02208588
Type: Neutral
Formula: C6HBrF4O
SMILES:   Brc1c(F)c(F)c(O)c(F)c1F
InChI:   InChI=1/C6HBrF4O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.969 g/mol  logS: -3.29324  SlogP: 2.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133049  Sterimol/B1: 2.097  Sterimol/B2: 2.46179  Sterimol/B3: 3.86831
  Sterimol/B4: 3.86845  Sterimol/L: 9.95539 
 
 Surface and Volume Properties
  Accessible surface: 318.432  Positive charged surface: 89.3975  Negative charged surface: 229.034  Volume: 137.625
  Hydrophobic surface: 268.841  Hydrophilic surface: 49.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.