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PUBCHEM-ZINC02016251

 MMsINC code: MMs02852355
Type: Neutral
Formula: C12H17BrO
SMILES:   BrCC(OCCCC)c1ccccc1
InChI:   InChI=1/C12H17BrO/c1-2-3-9-14-12(10-13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.171 g/mol  logS: -3.63881  SlogP: 4.0348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0854176  Sterimol/B1: 2.98482  Sterimol/B2: 3.12523  Sterimol/B3: 3.63474
  Sterimol/B4: 6.34752  Sterimol/L: 14.3115 
 
 Surface and Volume Properties
  Accessible surface: 464.686  Positive charged surface: 273.601  Negative charged surface: 191.085  Volume: 230.75
  Hydrophobic surface: 365.286  Hydrophilic surface: 99.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.