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ACROSORGANICS-ZINC00358476

 MMsINC code: MMs00006788
Type: Neutral
Formula: C6H4Br2O
SMILES:   Brc1cc(Br)ccc1O
InChI:   InChI=1/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.905 g/mol  logS: -3.20371  SlogP: 2.9172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135927  Sterimol/B1: 2.28918  Sterimol/B2: 2.34109  Sterimol/B3: 2.67561
  Sterimol/B4: 5.85137  Sterimol/L: 9.89418 
 
 Surface and Volume Properties
  Accessible surface: 336.224  Positive charged surface: 93.8422  Negative charged surface: 242.382  Volume: 152.375
  Hydrophobic surface: 293.19  Hydrophilic surface: 43.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.