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NCID-ZINC01665671

 MMsINC code: MMs02301805
Type: Neutral
Formula: C13H24NO4+
SMILES:   O(C(=O)C[N+]1(CCCCC1)CC(OCC)=O)CC
InChI:   InChI=1/C13H24NO4/c1-3-17-12(15)10-14(8-6-5-7-9-14)11-13(16)18-4-2/h3-11H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.338 g/mol  logS: -1.58296  SlogP: 1.1133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106462  Sterimol/B1: 2.52409  Sterimol/B2: 3.40157  Sterimol/B3: 4.03339
  Sterimol/B4: 8.16672  Sterimol/L: 15.1227 
 
 Surface and Volume Properties
  Accessible surface: 513.96  Positive charged surface: 410.099  Negative charged surface: 103.862  Volume: 258.5
  Hydrophobic surface: 407.83  Hydrophilic surface: 106.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.