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IBS-ZINC01321436

 MMsINC code: MMs01767168
Type: Neutral
Formula: C22H28NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)Cc1ccccc1)c2OC
InChI:   InChI=1/C22H28NO4/c1-23(2)10-9-16-12-19-21(27-14-26-19)22(25-3)20(16)18(23)13-17(24)11-15-7-5-4-6-8-15/h4-8,12,17-18,24H,9-11,13-14H2,1-3H3/q+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.469 g/mol  logS: -3.1439  SlogP: 3.18664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838975  Sterimol/B1: 2.86927  Sterimol/B2: 2.91546  Sterimol/B3: 4.2478
  Sterimol/B4: 7.27107  Sterimol/L: 16.9649 
 
 Surface and Volume Properties
  Accessible surface: 593.285  Positive charged surface: 440.748  Negative charged surface: 152.537  Volume: 361.5
  Hydrophobic surface: 490.063  Hydrophilic surface: 103.222
 
 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.