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CHEMBRIDGE-ZINC02823501

 MMsINC code: MMs00720006
Type: Ionized
Formula: C15H23BrNO2+
SMILES:   Brc1ccccc1OCCC[NH+]1CC(OC(C1)C)C
InChI:   InChI=1/C15H22BrNO2/c1-12-10-17(11-13(2)19-12)8-5-9-18-15-7-4-3-6-14(15)16/h3-4,6-7,12-13H,5,8-11H2,1-2H3/p+1/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.258 g/mol  logS: -3.54682  SlogP: 1.9101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349931  Sterimol/B1: 2.22369  Sterimol/B2: 2.46854  Sterimol/B3: 3.95125
  Sterimol/B4: 6.82723  Sterimol/L: 17.4607 
 
 Surface and Volume Properties
  Accessible surface: 571.044  Positive charged surface: 370.942  Negative charged surface: 200.102  Volume: 299.5
  Hydrophobic surface: 504.894  Hydrophilic surface: 66.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00720005
CHEMBRIDGE-ZINC02823501