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PUBCHEM-ZINC02981125

 MMsINC code: MMs02973347
Type: Ionized
Formula: C14H24NO5+
SMILES:   O(CCOCC[NH2+]CCO)c1c(OC)cccc1OC
InChI:   InChI=1/C14H23NO5/c1-17-12-4-3-5-13(18-2)14(12)20-11-10-19-9-7-15-6-8-16/h3-5,15-16H,6-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.348 g/mol  logS: -1.21867  SlogP: -0.3451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621811  Sterimol/B1: 1.969  Sterimol/B2: 3.5265  Sterimol/B3: 3.67298
  Sterimol/B4: 9.05045  Sterimol/L: 14.8514 
 
 Surface and Volume Properties
  Accessible surface: 592.102  Positive charged surface: 519.972  Negative charged surface: 72.1303  Volume: 288.25
  Hydrophobic surface: 506.952  Hydrophilic surface: 85.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02973346
PUBCHEM-ZINC02981125