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PUBCHEM-ZINC03106083

 MMsINC code: MMs02994711
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CCCC[NH+](CC)CC)c1cc(OC)ccc1
InChI:   InChI=1/C15H25NO2/c1-4-16(5-2)11-6-7-12-18-15-10-8-9-14(13-15)17-3/h8-10,13H,4-7,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -2.4171  SlogP: 1.7789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385294  Sterimol/B1: 2.17906  Sterimol/B2: 2.31362  Sterimol/B3: 4.74564
  Sterimol/B4: 6.22051  Sterimol/L: 17.9052 
 
 Surface and Volume Properties
  Accessible surface: 569.896  Positive charged surface: 443.047  Negative charged surface: 126.849  Volume: 286.125
  Hydrophobic surface: 498.251  Hydrophilic surface: 71.645
 
 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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Parent related molecule:


MMs02994710
PUBCHEM-ZINC03106083