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CHEMBRIDGE-ZINC02900295

 MMsINC code: MMs00738777
Type: Ionized
Formula: C14H23BrNO+
SMILES:   Brc1ccc(OCCCC[NH2+]CCCC)cc1
InChI:   InChI=1/C14H22BrNO/c1-2-3-10-16-11-4-5-12-17-14-8-6-13(15)7-9-14/h6-9,16H,2-5,10-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.248 g/mol  logS: -3.71594  SlogP: 2.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137389  Sterimol/B1: 2.38077  Sterimol/B2: 2.38632  Sterimol/B3: 3.3511
  Sterimol/B4: 4.46725  Sterimol/L: 21.3786 
 
 Surface and Volume Properties
  Accessible surface: 578.042  Positive charged surface: 381.339  Negative charged surface: 196.703  Volume: 285.625
  Hydrophobic surface: 517.566  Hydrophilic surface: 60.476
 
 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:


MMs00738776
CHEMBRIDGE-ZINC02900295