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ALFAAESAR-ZINC02530962

 MMsINC code: MMs00023466
Type: Neutral
Formula: C11H15BrO
SMILES:   Brc1ccc(OCCCCC)cc1
InChI:   InChI=1/C11H15BrO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.144 g/mol  logS: -4.08507  SlogP: 4.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216061  Sterimol/B1: 2.37525  Sterimol/B2: 2.37613  Sterimol/B3: 3.40042
  Sterimol/B4: 4.44148  Sterimol/L: 16.2453 
 
 Surface and Volume Properties
  Accessible surface: 456.935  Positive charged surface: 258.672  Negative charged surface: 198.262  Volume: 216.75
  Hydrophobic surface: 427.903  Hydrophilic surface: 29.032
 
 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.