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PUBCHEM-ZINC05298702

MMsINC code: MMs03235376

Type: Neutral
Formula: C8H16N2O3
SMILES:   O=C(NCC(=O)NO)CCC(C)C
InChI:   InChI=1/C8H16N2O3/c1-6(2)3-4-7(11)9-5-8(12)10-13/h6,13H,3-5H2,1-2H3,(H,9,11)(H,10,12)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.4444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -1.59985  SlogP: 0.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338622  Sterimol/B1: 2.15622  Sterimol/B2: 2.5222  Sterimol/B3: 3.44072
  Sterimol/B4: 4.64874  Sterimol/L: 15.5002 
 
 Surface and Volume Properties
  Accessible surface: 423.842  Positive charged surface: 294.559  Negative charged surface: 129.283  Volume: 186
  Hydrophobic surface: 198.884  Hydrophilic surface: 224.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.