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CHEMBRIDGE-ZINC02903234

 MMsINC code: MMs00739678
Type: Ionized
Formula: C12H19BrNO2+
SMILES:   Brc1ccccc1OCCCC[NH2+]CCO
InChI:   InChI=1/C12H18BrNO2/c13-11-5-1-2-6-12(11)16-10-4-3-7-14-8-9-15/h1-2,5-6,14-15H,3-4,7-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.193 g/mol  logS: -2.4692  SlogP: 1.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222813  Sterimol/B1: 2.54191  Sterimol/B2: 2.5666  Sterimol/B3: 2.95353
  Sterimol/B4: 6.73271  Sterimol/L: 17.2354 
 
 Surface and Volume Properties
  Accessible surface: 528.499  Positive charged surface: 353.498  Negative charged surface: 175.001  Volume: 255.875
  Hydrophobic surface: 451.465  Hydrophilic surface: 77.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00739677
CHEMBRIDGE-ZINC02903234