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NIH-ZINC05042548

 MMsINC code: MMs02536440
Type: Ionized
Formula: C16H28NO5+
SMILES:   O(CCOCC[NH2+]CCCOC)c1c(OC)cccc1OC
InChI:   InChI=1/C16H27NO5/c1-18-10-5-8-17-9-11-21-12-13-22-16-14(19-2)6-4-7-15(16)20-3/h4,6-7,17H,5,8-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.402 g/mol  logS: -1.76562  SlogP: 0.6991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936332  Sterimol/B1: 2.53968  Sterimol/B2: 3.11644  Sterimol/B3: 4.82466
  Sterimol/B4: 9.13423  Sterimol/L: 15.9959 
 
 Surface and Volume Properties
  Accessible surface: 609.818  Positive charged surface: 547.137  Negative charged surface: 62.6805  Volume: 324.75
  Hydrophobic surface: 567.278  Hydrophilic surface: 42.54
 
 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:


MMs02536439
NIH-ZINC05042548