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IBS-ZINC01321672

 MMsINC code: MMs01767204
Type: Neutral
Formula: C21H26NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)c1ccccc1)c2OC
InChI:   InChI=1/C21H26NO4/c1-22(2)10-9-15-11-18-20(26-13-25-18)21(24-3)19(15)16(22)12-17(23)14-7-5-4-6-8-14/h4-8,11,16-17,23H,9-10,12-13H2,1-3H3/q+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.442 g/mol  logS: -3.08243  SlogP: 3.41217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145211  Sterimol/B1: 2.47719  Sterimol/B2: 2.88279  Sterimol/B3: 4.66251
  Sterimol/B4: 8.54159  Sterimol/L: 14.4265 
 
 Surface and Volume Properties
  Accessible surface: 558.755  Positive charged surface: 408.132  Negative charged surface: 150.623  Volume: 341.875
  Hydrophobic surface: 445.99  Hydrophilic surface: 112.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.