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CHEMBRIDGE-ZINC02497139

 MMsINC code: MMs00711573
Type: Ionized
Formula: C14H21ClNO+
SMILES:   Clc1ccccc1OCCC[NH+]1CCCCC1
InChI:   InChI=1/C14H20ClNO/c15-13-7-2-3-8-14(13)17-12-6-11-16-9-4-1-5-10-16/h2-3,7-8H,1,4-6,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.781 g/mol  logS: -2.99897  SlogP: 2.1777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355377  Sterimol/B1: 2.46199  Sterimol/B2: 2.93378  Sterimol/B3: 3.61689
  Sterimol/B4: 6.11193  Sterimol/L: 16.6972 
 
 Surface and Volume Properties
  Accessible surface: 520.062  Positive charged surface: 358.446  Negative charged surface: 161.616  Volume: 262.75
  Hydrophobic surface: 496.842  Hydrophilic surface: 23.22
 
 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:


MMs00711572
CHEMBRIDGE-ZINC02497139