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PUBCHEM-ZINC01610547

 MMsINC code: MMs02816126
Type: Neutral
Formula: C5H2Br2O2
SMILES:   BrC1=C(Br)C(=O)CC1=O
InChI:   InChI=1/C5H2Br2O2/c6-4-2(8)1-3(9)5(4)7/h1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.09752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.877 g/mol  logS: -3.10798  SlogP: 1.7475  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631512  Sterimol/B1: 2.37973  Sterimol/B2: 2.38038  Sterimol/B3: 4.11024
  Sterimol/B4: 4.11177  Sterimol/L: 8.12805 
 
 Surface and Volume Properties
  Accessible surface: 313.197  Positive charged surface: 72.4154  Negative charged surface: 240.781  Volume: 142.125
  Hydrophobic surface: 222.473  Hydrophilic surface: 90.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.