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PUBCHEM-ZINC02001201

 MMsINC code: MMs02843461
Type: Ionized
Formula: C15H22NO2+
SMILES:   O(CC[NH+]1CCCCC1)c1ccccc1C(=O)C
InChI:   InChI=1/C15H21NO2/c1-13(17)14-7-3-4-8-15(14)18-12-11-16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.346 g/mol  logS: -2.37518  SlogP: 1.3368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152344  Sterimol/B1: 2.11074  Sterimol/B2: 2.69394  Sterimol/B3: 5.13597
  Sterimol/B4: 7.64771  Sterimol/L: 12.8788 
 
 Surface and Volume Properties
  Accessible surface: 477.768  Positive charged surface: 362.238  Negative charged surface: 115.53  Volume: 263.75
  Hydrophobic surface: 447.951  Hydrophilic surface: 29.817
 
 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:


MMs02843460
PUBCHEM-ZINC02001201