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CHEMBRIDGE-ZINC03461167

 MMsINC code: MMs00753277
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CCOCC[NH+](CCCC)C)c1ccccc1
InChI:   InChI=1/C15H25NO2/c1-3-4-10-16(2)11-12-17-13-14-18-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -2.4956  SlogP: 1.3968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193036  Sterimol/B1: 2.12991  Sterimol/B2: 4.01608  Sterimol/B3: 4.64815
  Sterimol/B4: 8.64735  Sterimol/L: 13.9916 
 
 Surface and Volume Properties
  Accessible surface: 570.319  Positive charged surface: 448.76  Negative charged surface: 121.559  Volume: 283.75
  Hydrophobic surface: 513.143  Hydrophilic surface: 57.176
 
 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:


MMs00753276
CHEMBRIDGE-ZINC03461167