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CHEMBRIDGE-ZINC02823220

 MMsINC code: MMs00719787
Type: Ionized
Formula: C12H18Cl2NO+
SMILES:   Clc1cc(Cl)ccc1OCCCC[NH+](C)C
InChI:   InChI=1/C12H17Cl2NO/c1-15(2)7-3-4-8-16-12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.188 g/mol  logS: -3.18088  SlogP: 2.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284571  Sterimol/B1: 2.44835  Sterimol/B2: 2.66781  Sterimol/B3: 3.59639
  Sterimol/B4: 6.24039  Sterimol/L: 17.3026 
 
 Surface and Volume Properties
  Accessible surface: 515.54  Positive charged surface: 329.086  Negative charged surface: 186.454  Volume: 251.875
  Hydrophobic surface: 458.05  Hydrophilic surface: 57.49
 
 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:


MMs00719786
CHEMBRIDGE-ZINC02823220