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PUBCHEM-ZINC02493543

 MMsINC code: MMs02889433
Type: Ionized
Formula: C15H24NO+
SMILES:   O(CCCC[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C15H23NO/c1-3-9-15(10-4-1)17-14-8-7-13-16-11-5-2-6-12-16/h1,3-4,9-10H,2,5-8,11-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.46645  SlogP: 1.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300082  Sterimol/B1: 3.16728  Sterimol/B2: 3.37592  Sterimol/B3: 3.4626
  Sterimol/B4: 4.30134  Sterimol/L: 17.6496 
 
 Surface and Volume Properties
  Accessible surface: 526.861  Positive charged surface: 403.614  Negative charged surface: 123.247  Volume: 265.5
  Hydrophobic surface: 500.541  Hydrophilic surface: 26.32
 
 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:


MMs02889432
PUBCHEM-ZINC02493543