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APOLLO-ZINC02584604

 MMsINC code: MMs00055641
Type: Neutral
Formula: C8H6Br2O
SMILES:   Brc1ccccc1C(=O)CBr
InChI:   InChI=1/C8H6Br2O/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.943 g/mol  logS: -3.87371  SlogP: 3.0267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187043  Sterimol/B1: 2.3733  Sterimol/B2: 2.37678  Sterimol/B3: 2.52221
  Sterimol/B4: 6.66051  Sterimol/L: 11.6489 
 
 Surface and Volume Properties
  Accessible surface: 372.57  Positive charged surface: 121.396  Negative charged surface: 251.174  Volume: 180.875
  Hydrophobic surface: 263.75  Hydrophilic surface: 108.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.