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PUBCHEM-ZINC06117180

 MMsINC code: MMs03546160
Type: Ionized
Formula: C22H24NO3+
SMILES:   O1C(COC12c1c(C=Cc3c2cccc3)cccc1)C[NH+]1CCOCC1
InChI:   InChI=1/C22H23NO3/c1-3-7-20-17(5-1)9-10-18-6-2-4-8-21(18)22(20)25-16-19(26-22)15-23-11-13-24-14-12-23/h1-10,19H,11-16H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.438 g/mol  logS: -4.38318  SlogP: 2.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350928  Sterimol/B1: 2.493  Sterimol/B2: 3.97822  Sterimol/B3: 5.79428
  Sterimol/B4: 9.38606  Sterimol/L: 12.6638 
 
 Surface and Volume Properties
  Accessible surface: 581.235  Positive charged surface: 427.138  Negative charged surface: 154.097  Volume: 350.125
  Hydrophobic surface: 546.716  Hydrophilic surface: 34.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03546159
PUBCHEM-ZINC06117180