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PUBCHEM-ZINC02981181

 MMsINC code: MMs02973407
Type: Ionized
Formula: C16H28NO4+
SMILES:   O(CCOCC[NH2+]C(C)(C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C16H27NO4/c1-16(2,3)17-9-10-20-11-12-21-15-13(18-4)7-6-8-14(15)19-5/h6-8,17H,9-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.403 g/mol  logS: -2.40284  SlogP: 1.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116931  Sterimol/B1: 2.14288  Sterimol/B2: 4.68378  Sterimol/B3: 5.56437
  Sterimol/B4: 5.6217  Sterimol/L: 14.6472 
 
 Surface and Volume Properties
  Accessible surface: 572.586  Positive charged surface: 476.399  Negative charged surface: 96.1877  Volume: 317.5
  Hydrophobic surface: 505.451  Hydrophilic surface: 67.135
 
 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:


MMs02973406
PUBCHEM-ZINC02981181