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PUBCHEM-ZINC01999241

 MMsINC code: MMs02841718
Type: Ionized
Formula: C19H23ClNO+
SMILES:   Clc1ccc(cc1)CCC1[NH+](CCc2c1ccc(OC)c2)C
InChI:   InChI=1/C19H22ClNO/c1-21-12-11-15-13-17(22-2)8-9-18(15)19(21)10-5-14-3-6-16(20)7-4-14/h3-4,6-9,13,19H,5,10-12H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.852 g/mol  logS: -4.23162  SlogP: 3.18874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865105  Sterimol/B1: 2.36928  Sterimol/B2: 2.73312  Sterimol/B3: 4.218
  Sterimol/B4: 9.17865  Sterimol/L: 15.751 
 
 Surface and Volume Properties
  Accessible surface: 575.784  Positive charged surface: 382.594  Negative charged surface: 193.19  Volume: 325.125
  Hydrophobic surface: 536.748  Hydrophilic surface: 39.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02841717
PUBCHEM-ZINC01999241