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PUBCHEM-ZINC03640839

 MMsINC code: MMs03031224
Type: Ionized
Formula: C16H24NO2+
SMILES:   O(CCC)c1ccc(cc1)C(=O)CC[NH+]1CCCC1
InChI:   InChI=1/C16H23NO2/c1-2-13-19-15-7-5-14(6-8-15)16(18)9-12-17-10-3-4-11-17/h5-8H,2-4,9-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.57695  SlogP: 1.7269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234979  Sterimol/B1: 2.33853  Sterimol/B2: 3.10541  Sterimol/B3: 3.38527
  Sterimol/B4: 6.43403  Sterimol/L: 19.2143 
 
 Surface and Volume Properties
  Accessible surface: 564.189  Positive charged surface: 424.351  Negative charged surface: 139.838  Volume: 285.125
  Hydrophobic surface: 480.454  Hydrophilic surface: 83.735
 
 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:


MMs03031223
PUBCHEM-ZINC03640839