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PUBCHEM-ZINC05411260

 MMsINC code: MMs03260415
Type: Neutral
Formula: C4H6Br2O2
SMILES:   BrC(CC(O)=O)CBr
InChI:   InChI=1/C4H6Br2O2/c5-2-3(6)1-4(7)8/h3H,1-2H2,(H,7,8)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.97181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.898 g/mol  logS: -1.65536  SlogP: 2.0394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112367  Sterimol/B1: 2.3412  Sterimol/B2: 2.75932  Sterimol/B3: 3.21048
  Sterimol/B4: 4.57759  Sterimol/L: 10.737 
 
 Surface and Volume Properties
  Accessible surface: 322.19  Positive charged surface: 124.326  Negative charged surface: 197.864  Volume: 144.375
  Hydrophobic surface: 84.7418  Hydrophilic surface: 237.4482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03260416
PUBCHEM-ZINC05411260