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


PUBCHEM-ZINC04102233

 MMsINC code: MMs03091728
Type: Neutral
Formula: C8H13NO4
SMILES:   O1CCC(NC(=O)CC(O)C)C1=O
InChI:   InChI=1/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6-/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)=30.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.52848  SlogP: -0.811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625469  Sterimol/B1: 2.68073  Sterimol/B2: 2.72439  Sterimol/B3: 3.18777
  Sterimol/B4: 4.45749  Sterimol/L: 13.222 
 
 Surface and Volume Properties
  Accessible surface: 390.304  Positive charged surface: 277.484  Negative charged surface: 112.82  Volume: 172
  Hydrophobic surface: 223.977  Hydrophilic surface: 166.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.