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PUBCHEM-ZINC05326245

 MMsINC code: MMs03240410
Type: Ionized
Formula: C16H24NO2+
SMILES:   O(C(=O)C([NH+]1CCCCC1)Cc1ccccc1)CC
InChI:   InChI=1/C16H23NO2/c1-2-19-16(18)15(17-11-7-4-8-12-17)13-14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.78294  SlogP: 1.22957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108411  Sterimol/B1: 2.3062  Sterimol/B2: 3.27716  Sterimol/B3: 4.26629
  Sterimol/B4: 6.88489  Sterimol/L: 14.3572 
 
 Surface and Volume Properties
  Accessible surface: 509.055  Positive charged surface: 377.397  Negative charged surface: 131.658  Volume: 283.25
  Hydrophobic surface: 450.765  Hydrophilic surface: 58.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03240409
PUBCHEM-ZINC05326245