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CHEMBRIDGE-ZINC02825525

 MMsINC code: MMs00721039
Type: Ionized
Formula: C13H21BrNO+
SMILES:   Brc1cc(OCCC[NH2+]C(CC)C)ccc1
InChI:   InChI=1/C13H20BrNO/c1-3-11(2)15-8-5-9-16-13-7-4-6-12(14)10-13/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.221 g/mol  logS: -3.32616  SlogP: 2.5799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379581  Sterimol/B1: 2.21785  Sterimol/B2: 2.58533  Sterimol/B3: 4.14038
  Sterimol/B4: 6.39127  Sterimol/L: 16.3112 
 
 Surface and Volume Properties
  Accessible surface: 538.228  Positive charged surface: 329.474  Negative charged surface: 208.754  Volume: 267.875
  Hydrophobic surface: 477.267  Hydrophilic surface: 60.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00721038
CHEMBRIDGE-ZINC02825525