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PUBCHEM-ZINC01997781

 MMsINC code: MMs02840374
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(C(=O)c1ccccc1)CCC([NH+]1CCC(CC1)C)C
InChI:   InChI=1/C17H25NO2/c1-14-8-11-18(12-9-14)15(2)10-13-20-17(19)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.43846  SlogP: 1.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702635  Sterimol/B1: 2.24375  Sterimol/B2: 3.2817  Sterimol/B3: 4.0945
  Sterimol/B4: 7.93262  Sterimol/L: 17.0348 
 
 Surface and Volume Properties
  Accessible surface: 562.352  Positive charged surface: 396.506  Negative charged surface: 165.846  Volume: 301.75
  Hydrophobic surface: 474.725  Hydrophilic surface: 87.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02840373
PUBCHEM-ZINC01997781