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


PUBCHEM-ZINC05442381

 MMsINC code: MMs03270123
Type: Neutral
Formula: C5H11NO3
SMILES:   O(C(C)C)C(=O)NCO
InChI:   InChI=1/C5H11NO3/c1-4(2)9-5(8)6-3-7/h4,7H,3H2,1-2H3,(H,6,8)

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)=-24.3988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.00269  SlogP: 0.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758719  Sterimol/B1: 2.47758  Sterimol/B2: 2.81622  Sterimol/B3: 2.8864
  Sterimol/B4: 4.52204  Sterimol/L: 11.0361 
 
 Surface and Volume Properties
  Accessible surface: 334.239  Positive charged surface: 241.888  Negative charged surface: 92.3513  Volume: 128.875
  Hydrophobic surface: 156.822  Hydrophilic surface: 177.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.