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ACROSORGANICS-ZINC01596390

 MMsINC code: MMs00009733
Type: Neutral
Formula: C3H6Br2O
SMILES:   BrCC(O)CBr
InChI:   InChI=1/C3H6Br2O/c4-1-3(6)2-5/h3,6H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.888 g/mol  logS: -1.57506  SlogP: 1.1371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.284134  Sterimol/B1: 2.55689  Sterimol/B2: 2.55969  Sterimol/B3: 3.15258
  Sterimol/B4: 3.83255  Sterimol/L: 10.0328 
 
 Surface and Volume Properties
  Accessible surface: 304.262  Positive charged surface: 106.591  Negative charged surface: 197.67  Volume: 127.875
  Hydrophobic surface: 84.4161  Hydrophilic surface: 219.8459
 
 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.