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AURORAFEINCHEMIE-ZINC02507201

 MMsINC code: MMs00453681
Type: Neutral
Formula: C6H6BrNO
SMILES:   Brc1cc(cnc1)CO
InChI:   InChI=1/C6H6BrNO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.024 g/mol  logS: -0.98815  SlogP: 1.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577118  Sterimol/B1: 2.24451  Sterimol/B2: 2.87833  Sterimol/B3: 3.27915
  Sterimol/B4: 4.66368  Sterimol/L: 10.0137 
 
 Surface and Volume Properties
  Accessible surface: 320.414  Positive charged surface: 177.199  Negative charged surface: 143.216  Volume: 139.125
  Hydrophobic surface: 242.382  Hydrophilic surface: 78.032
 
 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.