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PUBCHEM-ZINC01407142

 MMsINC code: MMs02801272
Type: Ionized
Formula: C15H27N2O3+
SMILES:   O=C1N(CCC1)CC(OC(=O)CC)C[NH+]1CCCCC1
InChI:   InChI=1/C15H26N2O3/c1-2-15(19)20-13(11-16-8-4-3-5-9-16)12-17-10-6-7-14(17)18/h13H,2-12H2,1H3/p+1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.392 g/mol  logS: -1.1346  SlogP: -0.0006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131324  Sterimol/B1: 2.42819  Sterimol/B2: 3.80984  Sterimol/B3: 4.04114
  Sterimol/B4: 8.0108  Sterimol/L: 14.1021 
 
 Surface and Volume Properties
  Accessible surface: 529.482  Positive charged surface: 423.95  Negative charged surface: 105.532  Volume: 294.75
  Hydrophobic surface: 447.715  Hydrophilic surface: 81.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02801271
PUBCHEM-ZINC01407142