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ACROSORGANICS-ZINC02016741

 MMsINC code: MMs00012370
Type: Neutral
Formula: C4H8Br2O
SMILES:   BrCC(O)CCBr
InChI:   InChI=1/C4H8Br2O/c5-2-1-4(7)3-6/h4,7H,1-3H2/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.915 g/mol  logS: -1.77683  SlogP: 1.5272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196576  Sterimol/B1: 2.56275  Sterimol/B2: 2.57169  Sterimol/B3: 3.19984
  Sterimol/B4: 3.83321  Sterimol/L: 11.2318 
 
 Surface and Volume Properties
  Accessible surface: 334.777  Positive charged surface: 130.586  Negative charged surface: 204.19  Volume: 145.625
  Hydrophobic surface: 111.437  Hydrophilic surface: 223.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.