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


PUBCHEM-ZINC05605959

 MMsINC code: MMs03322811
Type: Neutral
Formula: C8H13NO4
SMILES:   O=C1N(CC(C1)C(OC)=O)CCO
InChI:   InChI=1/C8H13NO4/c1-13-8(12)6-4-7(11)9(5-6)2-3-10/h6,10H,2-5H2,1H3/t6-/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)=13.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: 0.35001  SlogP: -0.9998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986403  Sterimol/B1: 2.66834  Sterimol/B2: 3.29124  Sterimol/B3: 3.66706
  Sterimol/B4: 4.69493  Sterimol/L: 12.7708 
 
 Surface and Volume Properties
  Accessible surface: 389.679  Positive charged surface: 312.812  Negative charged surface: 76.8668  Volume: 174.625
  Hydrophobic surface: 270.475  Hydrophilic surface: 119.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.