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PUBCHEM-ZINC00227093

 MMsINC code: MMs02642495
Type: Ionized
Formula: C13H19BrNO+
SMILES:   Brc1ccccc1OCC[NH+]1CCCCC1
InChI:   InChI=1/C13H18BrNO/c14-12-6-2-3-7-13(12)16-11-10-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.205 g/mol  logS: -3.1533  SlogP: 1.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114181  Sterimol/B1: 3.38344  Sterimol/B2: 4.03223  Sterimol/B3: 4.06311
  Sterimol/B4: 4.60749  Sterimol/L: 12.9857 
 
 Surface and Volume Properties
  Accessible surface: 462.825  Positive charged surface: 310.146  Negative charged surface: 152.679  Volume: 254.25
  Hydrophobic surface: 441.451  Hydrophilic surface: 21.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02642494
PUBCHEM-ZINC00227093