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CHEMBRIDGE-ZINC02822070

 MMsINC code: MMs00719032
Type: Ionized
Formula: C16H25BrNO2+
SMILES:   Brc1ccc(OCCOCC[NH+]2CC(CCC2)C)cc1
InChI:   InChI=1/C16H24BrNO2/c1-14-3-2-8-18(13-14)9-10-19-11-12-20-16-6-4-15(17)5-7-16/h4-7,14H,2-3,8-13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.285 g/mol  logS: -3.49771  SlogP: 2.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151085  Sterimol/B1: 2.3527  Sterimol/B2: 3.00963  Sterimol/B3: 5.06759
  Sterimol/B4: 8.10273  Sterimol/L: 15.1107 
 
 Surface and Volume Properties
  Accessible surface: 601.796  Positive charged surface: 409.825  Negative charged surface: 191.971  Volume: 318.25
  Hydrophobic surface: 563.22  Hydrophilic surface: 38.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00719031
CHEMBRIDGE-ZINC02822070