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ENAMINE-ZINC03070098

 MMsINC code: MMs01289592
Type: Neutral
Formula: C8H6Br2O
SMILES:   Brc1cc(Br)ccc1C(=O)C
InChI:   InChI=1/C8H6Br2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.943 g/mol  logS: -3.87793  SlogP: 3.4142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187687  Sterimol/B1: 2.16607  Sterimol/B2: 2.51249  Sterimol/B3: 3.49678
  Sterimol/B4: 5.69659  Sterimol/L: 11.5341 
 
 Surface and Volume Properties
  Accessible surface: 370.656  Positive charged surface: 116.72  Negative charged surface: 253.936  Volume: 181.25
  Hydrophobic surface: 342.859  Hydrophilic surface: 27.797
 
 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.