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CHEMBRIDGE-ZINC02901325

 MMsINC code: MMs00739094
Type: Ionized
Formula: C16H27BrNO+
SMILES:   Brc1ccc(OCCCCCC[NH2+]CCCC)cc1
InChI:   InChI=1/C16H26BrNO/c1-2-3-12-18-13-6-4-5-7-14-19-16-10-8-15(17)9-11-16/h8-11,18H,2-7,12-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.302 g/mol  logS: -4.11948  SlogP: 3.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112214  Sterimol/B1: 2.3782  Sterimol/B2: 2.39556  Sterimol/B3: 3.33577
  Sterimol/B4: 4.48953  Sterimol/L: 23.8933 
 
 Surface and Volume Properties
  Accessible surface: 651.377  Positive charged surface: 440.689  Negative charged surface: 210.687  Volume: 321.75
  Hydrophobic surface: 592.8  Hydrophilic surface: 58.577
 
 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:


MMs00739093
CHEMBRIDGE-ZINC02901325