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APOLLO-ZINC02149768

 MMsINC code: MMs00050512
Type: Neutral
Formula: C6H8Br2O4
SMILES:   BrC(C(Br)C(OC)=O)C(OC)=O
InChI:   InChI=1/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.934 g/mol  logS: -2.59394  SlogP: 1.6992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0741403  Sterimol/B1: 2.19061  Sterimol/B2: 3.87402  Sterimol/B3: 3.91426
  Sterimol/B4: 4.36021  Sterimol/L: 12.6598 
 
 Surface and Volume Properties
  Accessible surface: 402.407  Positive charged surface: 222.868  Negative charged surface: 179.539  Volume: 188.875
  Hydrophobic surface: 216.195  Hydrophilic surface: 186.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.