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PUBCHEM-ZINC03610050

 MMsINC code: MMs03021647
Type: Ionized
Formula: C16H28NO+
SMILES:   O(CCCc1ccccc1)CCC[NH+](CC)CC
InChI:   InChI=1/C16H27NO/c1-3-17(4-2)13-9-15-18-14-8-12-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.406 g/mol  logS: -2.49401  SlogP: 1.95057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518251  Sterimol/B1: 2.15896  Sterimol/B2: 2.77332  Sterimol/B3: 4.60606
  Sterimol/B4: 6.72468  Sterimol/L: 17.9632 
 
 Surface and Volume Properties
  Accessible surface: 588.385  Positive charged surface: 442.879  Negative charged surface: 145.506  Volume: 295.5
  Hydrophobic surface: 524.763  Hydrophilic surface: 63.622
 
 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:


MMs03021646
PUBCHEM-ZINC03610050