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PUBCHEM-ZINC02497222

 MMsINC code: MMs02889674
Type: Neutral
Formula: C13H18BrNO
SMILES:   Brc1ccc(OCCCN2CCCC2)cc1
InChI:   InChI=1/C13H18BrNO/c14-12-4-6-13(7-5-12)16-11-3-10-15-8-1-2-9-15/h4-7H,1-3,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.197 g/mol  logS: -3.17769  SlogP: 3.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322533  Sterimol/B1: 2.50046  Sterimol/B2: 2.61638  Sterimol/B3: 3.4452
  Sterimol/B4: 5.0998  Sterimol/L: 17.1802 
 
 Surface and Volume Properties
  Accessible surface: 508.46  Positive charged surface: 318.738  Negative charged surface: 189.721  Volume: 251.75
  Hydrophobic surface: 498.263  Hydrophilic surface: 10.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02889675
PUBCHEM-ZINC02497222