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NCID-ZINC04803029

 MMsINC code: MMs02407840
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)=21.4994 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: 0.0886928  Sterimol/B1: 2.3075  Sterimol/B2: 2.68071  Sterimol/B3: 3.06198
  Sterimol/B4: 4.81635  Sterimol/L: 11.0838 
 
 Surface and Volume Properties
  Accessible surface: 317.638  Positive charged surface: 208.561  Negative charged surface: 109.077  Volume: 129.375
  Hydrophobic surface: 142.189  Hydrophilic surface: 175.449
 
 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


MMs02407841
NCID-ZINC04803029