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ALFAAESAR-ZINC02525802

 MMsINC code: MMs00023405
Type: Neutral
Formula: C6H6BrNO
SMILES:   Brc1nccc(c1)CO
InChI:   InChI=1/C6H6BrNO/c7-6-3-5(4-9)1-2-8-6/h1-3,9H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.024 g/mol  logS: -1.29941  SlogP: 1.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064775  Sterimol/B1: 2.29146  Sterimol/B2: 2.56125  Sterimol/B3: 2.81903
  Sterimol/B4: 5.86624  Sterimol/L: 9.86156 
 
 Surface and Volume Properties
  Accessible surface: 323.636  Positive charged surface: 164.689  Negative charged surface: 158.947  Volume: 137.75
  Hydrophobic surface: 241.968  Hydrophilic surface: 81.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.