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CHEMBRIDGE-ZINC05013876

 MMsINC code: MMs00826623
Type: Ionized
Formula: C15H22NO2+
SMILES:   O(CC[NH+]1CCCCC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C15H21NO2/c1-13(17)14-5-7-15(8-6-14)18-12-11-16-9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.837 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: 0.0768771  Sterimol/B1: 3.57635  Sterimol/B2: 3.75521  Sterimol/B3: 4.17143
  Sterimol/B4: 4.30709  Sterimol/L: 16.2534 
 
 Surface and Volume Properties
  Accessible surface: 511.957  Positive charged surface: 378.374  Negative charged surface: 133.583  Volume: 265.25
  Hydrophobic surface: 449.936  Hydrophilic surface: 62.021
 
 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:


MMs00826622
CHEMBRIDGE-ZINC05013876