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


NCID-ZINC01618814

 MMsINC code: MMs02267462
Type: Neutral
Formula: C5H11NO3
SMILES:   O(CCCN)CC(O)=O
InChI:   InChI=1/C5H11NO3/c6-2-1-3-9-4-5(7)8/h1-4,6H2,(H,7,8)

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)=12.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.37785  SlogP: -0.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402426  Sterimol/B1: 2.44061  Sterimol/B2: 2.61579  Sterimol/B3: 2.90636
  Sterimol/B4: 3.1491  Sterimol/L: 12.7039 
 
 Surface and Volume Properties
  Accessible surface: 335.703  Positive charged surface: 257.56  Negative charged surface: 78.1431  Volume: 129.25
  Hydrophobic surface: 159.66  Hydrophilic surface: 176.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.