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NCID-ZINC01481959

 MMsINC code: MMs02218669
Type: Neutral
Formula: C4H7Br3O
SMILES:   BrC(Br)(Br)C(O)(C)C
InChI:   InChI=1/C4H7Br3O/c1-3(2,8)4(5,6)7/h8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.811 g/mol  logS: -3.43493  SlogP: 3.0157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.646118  Sterimol/B1: 2.5134  Sterimol/B2: 3.68653  Sterimol/B3: 3.81987
  Sterimol/B4: 5.02887  Sterimol/L: 7.64786 
 
 Surface and Volume Properties
  Accessible surface: 337.183  Positive charged surface: 91.4656  Negative charged surface: 245.717  Volume: 167
  Hydrophobic surface: 67.6196  Hydrophilic surface: 269.5634
 
 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.