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NCID-ZINC01682737

 MMsINC code: MMs02316395
Type: Neutral
Formula: C6H8Br2O4
SMILES:   BrCCOC(=O)C(OCCBr)=O
InChI:   InChI=1/C6H8Br2O4/c7-1-3-11-5(9)6(10)12-4-2-8/h1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.934 g/mol  logS: -2.59394  SlogP: 0.8626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450714  Sterimol/B1: 2.37544  Sterimol/B2: 2.92084  Sterimol/B3: 3.84635
  Sterimol/B4: 4.08208  Sterimol/L: 13.2679 
 
 Surface and Volume Properties
  Accessible surface: 433.835  Positive charged surface: 196.04  Negative charged surface: 237.795  Volume: 192.125
  Hydrophobic surface: 169.281  Hydrophilic surface: 264.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.