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PUBCHEM-ZINC02862869

 MMsINC code: MMs02945185
Type: Ionized
Formula: C14H17ClNO+
SMILES:   Clc1ccc(OCC#CC[NH+]2CCCC2)cc1
InChI:   InChI=1/C14H16ClNO/c15-13-5-7-14(8-6-13)17-12-4-3-11-16-9-1-2-10-16/h5-8H,1-2,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.749 g/mol  logS: -3.52367  SlogP: 1.40091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411171  Sterimol/B1: 2.90477  Sterimol/B2: 3.03989  Sterimol/B3: 3.65589
  Sterimol/B4: 5.08195  Sterimol/L: 17.2618 
 
 Surface and Volume Properties
  Accessible surface: 520.477  Positive charged surface: 328.485  Negative charged surface: 191.992  Volume: 255.125
  Hydrophobic surface: 443.633  Hydrophilic surface: 76.844
 
 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:


MMs02945184
PUBCHEM-ZINC02862869