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PUBCHEM-ZINC04794570

 MMsINC code: MMs03172091
Type: Neutral
Formula: C12H22N2O4
SMILES:   O(C(=O)NCCCCC(N)C(O)=O)C1CCCC1
InChI:   InChI=1/C12H22N2O4/c13-10(11(15)16)7-3-4-8-14-12(17)18-9-5-1-2-6-9/h9-10H,1-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.08836  SlogP: 1.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375785  Sterimol/B1: 2.50543  Sterimol/B2: 3.06147  Sterimol/B3: 4.0786
  Sterimol/B4: 4.332  Sterimol/L: 18.0375 
 
 Surface and Volume Properties
  Accessible surface: 542.36  Positive charged surface: 404.013  Negative charged surface: 138.347  Volume: 253.125
  Hydrophobic surface: 336.228  Hydrophilic surface: 206.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.