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CHEMBRIDGE-ZINC03460851

 MMsINC code: MMs00753194
Type: Ionized
Formula: C13H20Cl2NO2+
SMILES:   Clc1cc(OCCC[NH2+]CCCOC)ccc1Cl
InChI:   InChI=1/C13H19Cl2NO2/c1-17-8-2-6-16-7-3-9-18-11-4-5-12(14)13(15)10-11/h4-5,10,16H,2-3,6-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.214 g/mol  logS: -3.19257  SlogP: 2.3622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134078  Sterimol/B1: 2.38455  Sterimol/B2: 2.38722  Sterimol/B3: 3.91468
  Sterimol/B4: 4.99892  Sterimol/L: 20.9369 
 
 Surface and Volume Properties
  Accessible surface: 575.339  Positive charged surface: 381.31  Negative charged surface: 194.03  Volume: 277.625
  Hydrophobic surface: 528.338  Hydrophilic surface: 47.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00753193
CHEMBRIDGE-ZINC03460851