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NCID-ZINC01715416

 MMsINC code: MMs02341282
Type: Neutral
Formula: C5H6Br2O2
SMILES:   BrCC(=CC(O)=O)CBr
InChI:   InChI=1/C5H6Br2O2/c6-2-4(3-7)1-5(8)9/h1H,2-3H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.909 g/mol  logS: -2.28885  SlogP: 1.7872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130653  Sterimol/B1: 2.68646  Sterimol/B2: 3.29375  Sterimol/B3: 3.8884
  Sterimol/B4: 5.27004  Sterimol/L: 10.0163 
 
 Surface and Volume Properties
  Accessible surface: 347.08  Positive charged surface: 127.651  Negative charged surface: 219.429  Volume: 157
  Hydrophobic surface: 76.7997  Hydrophilic surface: 270.2803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.