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ACROSORGANICS-ZINC00144582

 MMsINC code: MMs00004503
Type: Neutral
Formula: C7H6Br2O
SMILES:   Brc1cc(Br)ccc1OC
InChI:   InChI=1/C7H6Br2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.932 g/mol  logS: -3.61604  SlogP: 3.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211891  Sterimol/B1: 2.37341  Sterimol/B2: 2.37698  Sterimol/B3: 3.84445
  Sterimol/B4: 5.45257  Sterimol/L: 11.328 
 
 Surface and Volume Properties
  Accessible surface: 367.858  Positive charged surface: 141.966  Negative charged surface: 225.892  Volume: 170.375
  Hydrophobic surface: 364.779  Hydrophilic surface: 3.079
 
 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.