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CHEMBRIDGE-ZINC02933014

 MMsINC code: MMs00742370
Type: Ionized
Formula: C14H20Cl2NO+
SMILES:   Clc1ccc(Cl)cc1OCCCC[NH+]1CCCC1
InChI:   InChI=1/C14H19Cl2NO/c15-12-5-6-13(16)14(11-12)18-10-4-3-9-17-7-1-2-8-17/h5-6,11H,1-4,7-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.226 g/mol  logS: -3.73326  SlogP: 2.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031664  Sterimol/B1: 3.16539  Sterimol/B2: 3.2974  Sterimol/B3: 4.58083
  Sterimol/B4: 5.49788  Sterimol/L: 17.3459 
 
 Surface and Volume Properties
  Accessible surface: 553.794  Positive charged surface: 347.187  Negative charged surface: 206.607  Volume: 280.125
  Hydrophobic surface: 526.551  Hydrophilic surface: 27.243
 
 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:


MMs00742369
CHEMBRIDGE-ZINC02933014