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PUBCHEM-ZINC01998306

 MMsINC code: MMs02840709
Type: Neutral
Formula: C19H22ClNO2
SMILES:   Clc1ccc(cc1)CCC1N(CCc2c1cc(OC)c(O)c2)C
InChI:   InChI=1/C19H22ClNO2/c1-21-10-9-14-11-18(22)19(23-2)12-16(14)17(21)8-5-13-3-6-15(20)7-4-13/h3-4,6-7,11-12,17,22H,5,8-10H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.843 g/mol  logS: -3.89406  SlogP: 4.31144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1397  Sterimol/B1: 2.42636  Sterimol/B2: 2.87378  Sterimol/B3: 4.33438
  Sterimol/B4: 9.81022  Sterimol/L: 14.8544 
 
 Surface and Volume Properties
  Accessible surface: 561.95  Positive charged surface: 359.957  Negative charged surface: 201.993  Volume: 320
  Hydrophobic surface: 503.883  Hydrophilic surface: 58.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02840710
PUBCHEM-ZINC01998306