logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC04202320

 MMsINC code: MMs03098704
Type: Neutral
Formula: C5H9NO3
SMILES:   O1CC(NCC1)C(O)=O
InChI:   InChI=1/C5H9NO3/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=39.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.3552  SlogP: -0.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157373  Sterimol/B1: 2.28761  Sterimol/B2: 2.62886  Sterimol/B3: 3.17056
  Sterimol/B4: 4.37607  Sterimol/L: 9.83831 
 
 Surface and Volume Properties
  Accessible surface: 290.202  Positive charged surface: 220.929  Negative charged surface: 69.2726  Volume: 117.625
  Hydrophobic surface: 161.351  Hydrophilic surface: 128.851
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.