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CHEMBRIDGE-ZINC03000961

 MMsINC code: MMs00749678
Type: Ionized
Formula: C13H21BrNO+
SMILES:   Brc1cc(OCCC[NH2+]CCCC)ccc1
InChI:   InChI=1/C13H20BrNO/c1-2-3-8-15-9-5-10-16-13-7-4-6-12(14)11-13/h4,6-7,11,15H,2-3,5,8-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.221 g/mol  logS: -3.51417  SlogP: 2.5815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153236  Sterimol/B1: 2.38281  Sterimol/B2: 2.38532  Sterimol/B3: 3.60167
  Sterimol/B4: 5.50695  Sterimol/L: 18.7768 
 
 Surface and Volume Properties
  Accessible surface: 552.557  Positive charged surface: 355.219  Negative charged surface: 197.337  Volume: 268.5
  Hydrophobic surface: 490.817  Hydrophilic surface: 61.74
 
 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:


MMs00749677
CHEMBRIDGE-ZINC03000961