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CHEMBRIDGE-ZINC04907148

 MMsINC code: MMs00810569
Type: Ionized
Formula: C14H20Cl2NO2+
SMILES:   Clc1cc(Cl)ccc1OCC[NH+]1CC(OC(C1)C)C
InChI:   InChI=1/C14H19Cl2NO2/c1-10-8-17(9-11(2)19-10)5-6-18-14-4-3-12(15)7-13(14)16/h3-4,7,10-11H,5-6,8-9H2,1-2H3/p+1/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.225 g/mol  logS: -3.72324  SlogP: 2.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161539  Sterimol/B1: 2.3082  Sterimol/B2: 2.3405  Sterimol/B3: 5.75135
  Sterimol/B4: 6.92997  Sterimol/L: 14.9264 
 
 Surface and Volume Properties
  Accessible surface: 523.418  Positive charged surface: 315.16  Negative charged surface: 208.258  Volume: 285.125
  Hydrophobic surface: 457.317  Hydrophilic surface: 66.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00810568
CHEMBRIDGE-ZINC04907148