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CHEMBRIDGE-ZINC04989880

 MMsINC code: MMs00822169
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(CC[NH+](CC)CC)c1cc(OC)ccc1
InChI:   InChI=1/C13H21NO2/c1-4-14(5-2)9-10-16-13-8-6-7-12(11-13)15-3/h6-8,11H,4-5,9-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -2.01356  SlogP: 0.9987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715714  Sterimol/B1: 2.50487  Sterimol/B2: 3.22877  Sterimol/B3: 4.87296
  Sterimol/B4: 5.68444  Sterimol/L: 14.2244 
 
 Surface and Volume Properties
  Accessible surface: 490.77  Positive charged surface: 381.076  Negative charged surface: 109.693  Volume: 249.875
  Hydrophobic surface: 421.693  Hydrophilic surface: 69.077
 
 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:


MMs00822168
CHEMBRIDGE-ZINC04989880