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PUBCHEM-ZINC03635742

 MMsINC code: MMs03029706
Type: Ionized
Formula: C16H26NO4+
SMILES:   O1c2c(OCC1)cccc2OCCOCC[NH2+]CCCC
InChI:   InChI=1/C16H25NO4/c1-2-3-7-17-8-9-18-10-11-19-14-5-4-6-15-16(14)21-13-12-20-15/h4-6,17H,2-3,7-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.387 g/mol  logS: -2.61425  SlogP: 1.2167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147065  Sterimol/B1: 2.19913  Sterimol/B2: 4.4449  Sterimol/B3: 4.91591
  Sterimol/B4: 8.12661  Sterimol/L: 15.6237 
 
 Surface and Volume Properties
  Accessible surface: 618.945  Positive charged surface: 514.831  Negative charged surface: 104.114  Volume: 305.125
  Hydrophobic surface: 545.007  Hydrophilic surface: 73.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03029705
PUBCHEM-ZINC03635742