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CHEMBRIDGE-ZINC04869363

 MMsINC code: MMs00807153
Type: Ionized
Formula: C19H23ClNO3+
SMILES:   Clc1cc(cc(OC)c1OCC=C)C[NH2+]Cc1ccc(OC)cc1
InChI:   InChI=1/C19H22ClNO3/c1-4-9-24-19-17(20)10-15(11-18(19)23-3)13-21-12-14-5-7-16(22-2)8-6-14/h4-8,10-11,21H,1,9,12-13H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.85 g/mol  logS: -4.25055  SlogP: 3.7184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769522  Sterimol/B1: 2.19208  Sterimol/B2: 4.13817  Sterimol/B3: 6.06363
  Sterimol/B4: 6.27596  Sterimol/L: 20.2898 
 
 Surface and Volume Properties
  Accessible surface: 660.559  Positive charged surface: 447.718  Negative charged surface: 212.842  Volume: 348.125
  Hydrophobic surface: 552.897  Hydrophilic surface: 107.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00807152
CHEMBRIDGE-ZINC04869363