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ACROSORGANICS-ZINC03860240

 MMsINC code: MMs00015313
Type: Neutral
Formula: C8H9BrO
SMILES:   BrCCOc1ccccc1
InChI:   InChI=1/C8H9BrO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.063 g/mol  logS: -2.52879  SlogP: 2.4603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408226  Sterimol/B1: 2.5438  Sterimol/B2: 3.52032  Sterimol/B3: 3.60395
  Sterimol/B4: 4.1715  Sterimol/L: 11.4344 
 
 Surface and Volume Properties
  Accessible surface: 366.524  Positive charged surface: 180.574  Negative charged surface: 185.95  Volume: 162.625
  Hydrophobic surface: 272.039  Hydrophilic surface: 94.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.