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PUBCHEM-ZINC03601015

 MMsINC code: MMs03018885
Type: Neutral
Formula: C14H28N2O4+2
SMILES:   O(C(=O)C)CC[N+]1(CC[N+](CC1)(CCOC(=O)C)C)C
InChI:   InChI=1/C14H28N2O4/c1-13(17)19-11-9-15(3)5-7-16(4,8-6-15)10-12-20-14(2)18/h5-12H2,1-4H3/q+2/t15-,16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.388 g/mol  logS: -0.10546  SlogP: 0.0194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151967  Sterimol/B1: 2.5052  Sterimol/B2: 2.89451  Sterimol/B3: 5.07328
  Sterimol/B4: 6.15507  Sterimol/L: 15.8986 
 
 Surface and Volume Properties
  Accessible surface: 529.033  Positive charged surface: 418.895  Negative charged surface: 110.138  Volume: 290.25
  Hydrophobic surface: 396.458  Hydrophilic surface: 132.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.