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PUBCHEM-ZINC02035137

MMsINC code: MMs02860891

Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)C(=O)CC(C)C
InChI:   InChI=1/C17H27NO2/c1-5-18(6-2)11-12-20-16-9-7-15(8-10-16)17(19)13-14(3)4/h7-10,14H,5-6,11-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -3.50766  SlogP: 2.2189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408922  Sterimol/B1: 2.19274  Sterimol/B2: 2.44218  Sterimol/B3: 4.72081
  Sterimol/B4: 5.98078  Sterimol/L: 18.3103 
 
 Surface and Volume Properties
  Accessible surface: 593.958  Positive charged surface: 431.596  Negative charged surface: 162.362  Volume: 315.375
  Hydrophobic surface: 466.656  Hydrophilic surface: 127.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02860890
PUBCHEM-ZINC02035137