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APOLLO-ZINC02149770

 MMsINC code: MMs00050513
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9821 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: 0.0743606  Sterimol/B1: 2.19757  Sterimol/B2: 3.82729  Sterimol/B3: 3.87143
  Sterimol/B4: 4.54096  Sterimol/L: 12.5696 
 
 Surface and Volume Properties
  Accessible surface: 403.981  Positive charged surface: 223.792  Negative charged surface: 180.189  Volume: 189
  Hydrophobic surface: 216.309  Hydrophilic surface: 187.672
 
 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.