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PUBCHEM-ZINC05413114

 MMsINC code: MMs03261159
Type: Neutral
Formula: C6H9NO3
SMILES:   OC(=O)C1C\C(=N\O)\CC1
InChI:   InChI=1/C6H9NO3/c8-6(9)4-1-2-5(3-4)7-10/h4,10H,1-3H2,(H,8,9)/b7-5-/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: 0.39612  SlogP: 0.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106086  Sterimol/B1: 2.23531  Sterimol/B2: 2.61634  Sterimol/B3: 3.08884
  Sterimol/B4: 4.89648  Sterimol/L: 10.1328 
 
 Surface and Volume Properties
  Accessible surface: 318.311  Positive charged surface: 209.686  Negative charged surface: 108.625  Volume: 128.5
  Hydrophobic surface: 142.284  Hydrophilic surface: 176.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03261160
PUBCHEM-ZINC05413114