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NCID-ZINC01757834

 MMsINC code: MMs02365594
Type: Neutral
Formula: C5H8Br2O
SMILES:   BrC(CC(=O)C)CBr
InChI:   InChI=1/C5H8Br2O/c1-4(8)2-5(7)3-6/h5H,2-3H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.926 g/mol  logS: -1.99823  SlogP: 2.5438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10349  Sterimol/B1: 2.62967  Sterimol/B2: 2.63733  Sterimol/B3: 3.33451
  Sterimol/B4: 4.18479  Sterimol/L: 11.1118 
 
 Surface and Volume Properties
  Accessible surface: 339.906  Positive charged surface: 139.644  Negative charged surface: 200.262  Volume: 156.375
  Hydrophobic surface: 162.448  Hydrophilic surface: 177.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.