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PUBCHEM-ZINC05794564

 MMsINC code: MMs03389194
Type: Ionized
Formula: C15H26NO+
SMILES:   O(CCC[NH+](CC)CC)c1c(cccc1C)C
InChI:   InChI=1/C15H25NO/c1-5-16(6-2)11-8-12-17-15-13(3)9-7-10-14(15)4/h7,9-10H,5-6,8,11-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -2.48589  SlogP: 1.99704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650166  Sterimol/B1: 2.43077  Sterimol/B2: 3.2344  Sterimol/B3: 4.61842
  Sterimol/B4: 6.21671  Sterimol/L: 15.0097 
 
 Surface and Volume Properties
  Accessible surface: 533.92  Positive charged surface: 384.023  Negative charged surface: 149.897  Volume: 277
  Hydrophobic surface: 470.305  Hydrophilic surface: 63.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03389193
PUBCHEM-ZINC05794564