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PUBCHEM-ZINC03873635

 MMsINC code: MMs03082019
Type: Neutral
Formula: C8H16N2O4
SMILES:   O=C(NO)CCCCCCC(=O)NO
InChI:   InChI=1/C8H16N2O4/c11-7(9-13)5-3-1-2-4-6-8(12)10-14/h13-14H,1-6H2,(H,9,11)(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.95226  SlogP: 0.3378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195004  Sterimol/B1: 2.37491  Sterimol/B2: 2.37588  Sterimol/B3: 2.87734
  Sterimol/B4: 3.77754  Sterimol/L: 17.7471 
 
 Surface and Volume Properties
  Accessible surface: 449.96  Positive charged surface: 310.585  Negative charged surface: 139.375  Volume: 194.875
  Hydrophobic surface: 190.688  Hydrophilic surface: 259.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.