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PUBCHEM-ZINC02385130

 MMsINC code: MMs02886455
Type: Ionized
Formula: C15H26NO5+
SMILES:   O(CCOCC[NH2+]CCOC)c1c(OC)cccc1OC
InChI:   InChI=1/C15H25NO5/c1-17-9-7-16-8-10-20-11-12-21-15-13(18-2)5-4-6-14(15)19-3/h4-6,16H,7-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.375 g/mol  logS: -1.56385  SlogP: 0.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633276  Sterimol/B1: 2.79684  Sterimol/B2: 3.99604  Sterimol/B3: 4.7146
  Sterimol/B4: 6.82156  Sterimol/L: 15.9281 
 
 Surface and Volume Properties
  Accessible surface: 621.479  Positive charged surface: 560.404  Negative charged surface: 61.0753  Volume: 309.125
  Hydrophobic surface: 578.137  Hydrophilic surface: 43.342
 
 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:


MMs02886454
PUBCHEM-ZINC02385130