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ACROSORGANICS-ZINC00388415

 MMsINC code: MMs00006996
Type: Neutral
Formula: C6H5BrO2
SMILES:   Brc1cc(O)ccc1O
InChI:   InChI=1/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.008 g/mol  logS: -1.75137  SlogP: 1.8603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185838  Sterimol/B1: 2.19024  Sterimol/B2: 2.40306  Sterimol/B3: 2.59228
  Sterimol/B4: 5.97587  Sterimol/L: 9.02507 
 
 Surface and Volume Properties
  Accessible surface: 310.147  Positive charged surface: 135.427  Negative charged surface: 174.72  Volume: 133
  Hydrophobic surface: 215.579  Hydrophilic surface: 94.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.