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CHEMBRIDGE-ZINC02885660

 MMsINC code: MMs00735744
Type: Ionized
Formula: C13H21ClNO+
SMILES:   Clc1cc(OCCC[NH+](CC)CC)ccc1
InChI:   InChI=1/C13H20ClNO/c1-3-15(4-2)9-6-10-16-13-8-5-7-12(14)11-13/h5,7-8,11H,3-4,6,9-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.77 g/mol  logS: -2.89924  SlogP: 2.0336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616839  Sterimol/B1: 2.35387  Sterimol/B2: 2.3988  Sterimol/B3: 4.77842
  Sterimol/B4: 6.33659  Sterimol/L: 15.2262 
 
 Surface and Volume Properties
  Accessible surface: 519.504  Positive charged surface: 335.511  Negative charged surface: 183.993  Volume: 255.875
  Hydrophobic surface: 455.552  Hydrophilic surface: 63.952
 
 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:


MMs00735743
CHEMBRIDGE-ZINC02885660