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CHEMBRIDGE-ZINC03682086

 MMsINC code: MMs00754185
Type: Ionized
Formula: C14H21BrNO+
SMILES:   Brc1ccccc1OCCCC[NH+]1CCCC1
InChI:   InChI=1/C14H20BrNO/c15-13-7-1-2-8-14(13)17-12-6-5-11-16-9-3-4-10-16/h1-2,7-8H,3-6,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.232 g/mol  logS: -3.35507  SlogP: 2.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314049  Sterimol/B1: 2.52652  Sterimol/B2: 2.86108  Sterimol/B3: 3.56237
  Sterimol/B4: 6.66443  Sterimol/L: 17.3403 
 
 Surface and Volume Properties
  Accessible surface: 537.945  Positive charged surface: 360.889  Negative charged surface: 177.055  Volume: 275.25
  Hydrophobic surface: 510.912  Hydrophilic surface: 27.033
 
 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:


MMs00754184
CHEMBRIDGE-ZINC03682086