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PUBCHEM-ZINC00277739

 MMsINC code: MMs02649242
Type: Ionized
Formula: C15H26NO+
SMILES:   OCC[NH+](Cc1ccc(cc1)C(C)C)CCC
InChI:   InChI=1/C15H25NO/c1-4-9-16(10-11-17)12-14-5-7-15(8-6-14)13(2)3/h5-8,13,17H,4,9-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -3.06274  SlogP: 1.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114987  Sterimol/B1: 2.36978  Sterimol/B2: 3.08889  Sterimol/B3: 4.87352
  Sterimol/B4: 6.2688  Sterimol/L: 15.1067 
 
 Surface and Volume Properties
  Accessible surface: 512.214  Positive charged surface: 403.021  Negative charged surface: 109.193  Volume: 275.875
  Hydrophobic surface: 403.241  Hydrophilic surface: 108.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02649241
PUBCHEM-ZINC00277739