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PUBCHEM-ZINC04976663

 MMsINC code: MMs03187054
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(=O)NCCCCCCNC(O)=O
InChI:   InChI=1/C8H16N2O4/c11-7(12)9-5-3-1-2-4-6-10-8(13)14/h9-10H,1-6H2,(H,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-54.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.07174  SlogP: 1.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197566  Sterimol/B1: 2.37491  Sterimol/B2: 2.37587  Sterimol/B3: 2.66163
  Sterimol/B4: 3.54208  Sterimol/L: 17.61 
 
 Surface and Volume Properties
  Accessible surface: 446.564  Positive charged surface: 326.923  Negative charged surface: 119.641  Volume: 196.875
  Hydrophobic surface: 192.499  Hydrophilic surface: 254.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.