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MAYBRIDGE-ZINC00054769

 MMsINC code: MMs02126656
Type: Neutral
Formula: C8H5BrO
SMILES:   Brc1c2c(oc1)cccc2
InChI:   InChI=1/C8H5BrO/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.031 g/mol  logS: -3.9206  SlogP: 3.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.44556e-07  Sterimol/B1: 2.16503  Sterimol/B2: 2.16697  Sterimol/B3: 3.29211
  Sterimol/B4: 4.83559  Sterimol/L: 9.83511 
 
 Surface and Volume Properties
  Accessible surface: 325.878  Positive charged surface: 113.772  Negative charged surface: 206.262  Volume: 146.625
  Hydrophobic surface: 313.386  Hydrophilic surface: 12.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.