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CHEMBRIDGE-ZINC02896484

 MMsINC code: MMs00737899
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CCOCC[NH+](CC)CC)c1cc(OC)ccc1
InChI:   InChI=1/C15H25NO3/c1-4-16(5-2)9-10-18-11-12-19-15-8-6-7-14(13-15)17-3/h6-8,13H,4-5,9-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.1562  SlogP: 1.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940779  Sterimol/B1: 3.88313  Sterimol/B2: 4.12694  Sterimol/B3: 4.68841
  Sterimol/B4: 5.23329  Sterimol/L: 16.7681 
 
 Surface and Volume Properties
  Accessible surface: 577.599  Positive charged surface: 462.077  Negative charged surface: 115.523  Volume: 292.75
  Hydrophobic surface: 503.928  Hydrophilic surface: 73.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00737898
CHEMBRIDGE-ZINC02896484