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PUBCHEM-ZINC03641600

 MMsINC code: MMs03031395
Type: Ionized
Formula: C20H25ClNO2+
SMILES:   Clc1ccc(cc1)C1CC[NH+](CC1)Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H24ClNO2/c1-23-19-8-3-15(13-20(19)24-2)14-22-11-9-17(10-12-22)16-4-6-18(21)7-5-16/h3-8,13,17H,9-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.878 g/mol  logS: -4.3233  SlogP: 3.5861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120144  Sterimol/B1: 2.24522  Sterimol/B2: 3.53165  Sterimol/B3: 6.35515
  Sterimol/B4: 6.6057  Sterimol/L: 18.7985 
 
 Surface and Volume Properties
  Accessible surface: 636.806  Positive charged surface: 450.479  Negative charged surface: 186.327  Volume: 347.875
  Hydrophobic surface: 602.444  Hydrophilic surface: 34.362
 
 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:


MMs03031394
PUBCHEM-ZINC03641600