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CHEMBRIDGE-ZINC04834207

 MMsINC code: MMs00796179
Type: Ionized
Formula: C18H20ClFNO2+
SMILES:   Clc1cccc(F)c1C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C18H19ClFNO2/c1-22-17-8-12-6-7-21(10-13(12)9-18(17)23-2)11-14-15(19)4-3-5-16(14)20/h3-5,8-9H,6-7,10-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.814 g/mol  logS: -4.31374  SlogP: 3.17027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979589  Sterimol/B1: 3.72706  Sterimol/B2: 3.99401  Sterimol/B3: 5.37054
  Sterimol/B4: 6.85514  Sterimol/L: 15.9631 
 
 Surface and Volume Properties
  Accessible surface: 579.217  Positive charged surface: 393.754  Negative charged surface: 185.463  Volume: 314.625
  Hydrophobic surface: 551.659  Hydrophilic surface: 27.558
 
 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:


MMs00796178
CHEMBRIDGE-ZINC04834207