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PUBCHEM-ZINC02028000

 MMsINC code: MMs02858063
Type: Ionized
Formula: C19H22NO3+
SMILES:   O(C)c1ccc2c(-c3cc(OC)cc4CC[NH+](C(C2)c34)C)c1O
InChI:   InChI=1/C19H21NO3/c1-20-7-6-12-8-13(22-2)10-14-17(12)15(20)9-11-4-5-16(23-3)19(21)18(11)14/h4-5,8,10,15,21H,6-7,9H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1125 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: 0.0503418  Sterimol/B1: 2.06209  Sterimol/B2: 3.06833  Sterimol/B3: 3.49533
  Sterimol/B4: 10.8058  Sterimol/L: 14.6055 
 
 Surface and Volume Properties
  Accessible surface: 545.936  Positive charged surface: 442.062  Negative charged surface: 95.2669  Volume: 309.5
  Hydrophobic surface: 469.381  Hydrophilic surface: 76.555
 
 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:


MMs02858062
PUBCHEM-ZINC02028000