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NCID-ZINC05138364

 MMsINC code: MMs02444524
Type: Neutral
Formula: C8H16N2O3
SMILES:   O=C(NCC(=O)NO)C(CC)CC
InChI:   InChI=1/C8H16N2O3/c1-3-6(4-2)8(12)9-5-7(11)10-13/h6,13H,3-5H2,1-2H3,(H,9,12)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -1.2864  SlogP: 0.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887276  Sterimol/B1: 2.25792  Sterimol/B2: 3.09735  Sterimol/B3: 3.59072
  Sterimol/B4: 5.58926  Sterimol/L: 14.069 
 
 Surface and Volume Properties
  Accessible surface: 413.498  Positive charged surface: 279.3  Negative charged surface: 134.199  Volume: 182.625
  Hydrophobic surface: 201.109  Hydrophilic surface: 212.389
 
 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.