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IBS-ZINC00282770

 MMsINC code: MMs01734341
Type: Ionized
Formula: C18H21ClNO2+
SMILES:   Clc1ccccc1C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C18H20ClNO2/c1-21-17-9-13-7-8-20(12-15(13)10-18(17)22-2)11-14-5-3-4-6-16(14)19/h3-6,9-10H,7-8,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.824 g/mol  logS: -4.01876  SlogP: 3.03117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913749  Sterimol/B1: 3.63523  Sterimol/B2: 4.06315  Sterimol/B3: 4.23624
  Sterimol/B4: 6.86477  Sterimol/L: 15.8313 
 
 Surface and Volume Properties
  Accessible surface: 570.477  Positive charged surface: 406.563  Negative charged surface: 163.913  Volume: 315.125
  Hydrophobic surface: 542.572  Hydrophilic surface: 27.905
 
 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:


MMs01734340
IBS-ZINC00282770