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PUBCHEM-ZINC06544942

 MMsINC code: MMs03788499
Type: Ionized
Formula: C18H29N2O4+
SMILES:   O(C)c1cc(OC)ccc1N1CC[NH+](CC1)CC(O)COCC=C
InChI:   InChI=1/C18H28N2O4/c1-4-11-24-14-15(21)13-19-7-9-20(10-8-19)17-6-5-16(22-2)12-18(17)23-3/h4-6,12,15,21H,1,7-11,13-14H2,2-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.44 g/mol  logS: -1.87172  SlogP: -0.0278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483468  Sterimol/B1: 2.49673  Sterimol/B2: 3.4729  Sterimol/B3: 4.41323
  Sterimol/B4: 7.1337  Sterimol/L: 21.2891 
 
 Surface and Volume Properties
  Accessible surface: 650.777  Positive charged surface: 537.481  Negative charged surface: 113.296  Volume: 349.125
  Hydrophobic surface: 524.994  Hydrophilic surface: 125.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03788498
PUBCHEM-ZINC06544942