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PUBCHEM-ZINC03635324

 MMsINC code: MMs03029428
Type: Ionized
Formula: C16H26NO5+
SMILES:   O1CC[NH+](CC1)CCOCc1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C16H25NO5/c1-18-14-10-13(11-15(19-2)16(14)20-3)12-22-9-6-17-4-7-21-8-5-17/h10-11H,4-9,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.386 g/mol  logS: -1.8172  SlogP: 0.4105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134858  Sterimol/B1: 2.04035  Sterimol/B2: 3.57233  Sterimol/B3: 5.07738
  Sterimol/B4: 8.84347  Sterimol/L: 14.0801 
 
 Surface and Volume Properties
  Accessible surface: 583.979  Positive charged surface: 526.268  Negative charged surface: 57.7113  Volume: 317.5
  Hydrophobic surface: 518.987  Hydrophilic surface: 64.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03029427
PUBCHEM-ZINC03635324