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PUBCHEM-ZINC05599933

 MMsINC code: MMs03320074
Type: Ionized
Formula: C19H22NO3+
SMILES:   O(C)c1cc2CC[NH+](C3Cc4c(-c(c23)c1O)cc(OC)cc4)C
InChI:   InChI=1/C19H21NO3/c1-20-7-6-12-9-16(23-3)19(21)18-14-10-13(22-2)5-4-11(14)8-15(20)17(12)18/h4-5,9-10,15,21H,6-8H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.389 g/mol  logS: -3.76487  SlogP: 1.83984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469294  Sterimol/B1: 2.048  Sterimol/B2: 3.0917  Sterimol/B3: 3.48874
  Sterimol/B4: 11.0137  Sterimol/L: 14.0406 
 
 Surface and Volume Properties
  Accessible surface: 544.64  Positive charged surface: 442.295  Negative charged surface: 92.9766  Volume: 309.5
  Hydrophobic surface: 467.029  Hydrophilic surface: 77.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03320073
PUBCHEM-ZINC05599933