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NCID-ZINC01673528

 MMsINC code: MMs02309388
Type: Neutral
Formula: C11H22N2O4
SMILES:   O(C(=O)C(N)CCCC(N)C(OCC)=O)CC
InChI:   InChI=1/C11H22N2O4/c1-3-16-10(14)8(12)6-5-7-9(13)11(15)17-4-2/h8-9H,3-7,12-13H2,1-2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.307 g/mol  logS: -1.04933  SlogP: -0.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977083  Sterimol/B1: 2.10944  Sterimol/B2: 3.09255  Sterimol/B3: 4.8658
  Sterimol/B4: 5.70278  Sterimol/L: 16.9345 
 
 Surface and Volume Properties
  Accessible surface: 535.023  Positive charged surface: 401.333  Negative charged surface: 133.69  Volume: 249.875
  Hydrophobic surface: 318.023  Hydrophilic surface: 217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.