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ALFAAESAR-ZINC05227127

 MMsINC code: MMs00025653
Type: Neutral
Formula: C6H9NO3
SMILES:   O(C(=O)C(N=C=O)C)CC
InChI:   InChI=1/C6H9NO3/c1-3-10-6(9)5(2)7-4-8/h5H,3H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.55392  SlogP: 0.2738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0808895  Sterimol/B1: 2.56406  Sterimol/B2: 3.24379  Sterimol/B3: 3.44486
  Sterimol/B4: 3.75077  Sterimol/L: 11.8133 
 
 Surface and Volume Properties
  Accessible surface: 347.052  Positive charged surface: 225.148  Negative charged surface: 121.903  Volume: 138
  Hydrophobic surface: 173.334  Hydrophilic surface: 173.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.