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APOLLO-ZINC00158632

 MMsINC code: MMs00045004
Type: Neutral
Formula: C8H5BrO
SMILES:   Brc1oc2c(c1)cccc2
InChI:   InChI=1/C8H5BrO/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.031 g/mol  logS: -4.23186  SlogP: 3.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.41567e-07  Sterimol/B1: 2.16374  Sterimol/B2: 2.16826  Sterimol/B3: 3.12657
  Sterimol/B4: 4.75957  Sterimol/L: 11.0611 
 
 Surface and Volume Properties
  Accessible surface: 335.732  Positive charged surface: 121.463  Negative charged surface: 208.426  Volume: 149.375
  Hydrophobic surface: 325.06  Hydrophilic surface: 10.672
 
 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.