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ACROSORGANICS-ZINC00395543

 MMsINC code: MMs00007468
Type: Neutral
Formula: C8H9BrO
SMILES:   Brc1cc(ccc1)CCO
InChI:   InChI=1/C8H9BrO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6,10H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.063 g/mol  logS: -2.30776  SlogP: 1.98387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894694  Sterimol/B1: 2.43878  Sterimol/B2: 2.45633  Sterimol/B3: 2.99569
  Sterimol/B4: 6.15932  Sterimol/L: 10.8101 
 
 Surface and Volume Properties
  Accessible surface: 357.061  Positive charged surface: 175.672  Negative charged surface: 181.389  Volume: 160.75
  Hydrophobic surface: 303.667  Hydrophilic surface: 53.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.