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SIAL-ZINC05274029

MMsINC code: MMs03927446

Type: Neutral
Formula: C13H26N4O6
SMILES:   OC(C(N)C(=O)NC(C(=O)NC(CCCCN)C(O)=O)CO)C
InChI:   InChI=1/C13H26N4O6/c1-7(19)10(15)12(21)17-9(6-18)11(20)16-8(13(22)23)4-2-3-5-14/h7-10,18-19H,2-6,14-15H2,1H3,(H,16,20)(H,17,21)(H,22,23)/t7-,8-,9-,10-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.373 g/mol  logS: 0.15832  SlogP: -3.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101624  Sterimol/B1: 2.32547  Sterimol/B2: 3.88189  Sterimol/B3: 5.72147
  Sterimol/B4: 7.27812  Sterimol/L: 16.6328 
 
 Surface and Volume Properties
  Accessible surface: 610.287  Positive charged surface: 453.375  Negative charged surface: 156.912  Volume: 309.875
  Hydrophobic surface: 261.642  Hydrophilic surface: 348.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.