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


NCID-ZINC05823210

 MMsINC code: MMs02502977
Type: Neutral
Formula: C8H13NO4
SMILES:   OC1CC(N(C)C1=O)C(OCC)=O
InChI:   InChI=1/C8H13NO4/c1-3-13-8(12)5-4-6(10)7(11)9(5)2/h5-6,10H,3-4H2,1-2H3/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)=39.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.54057  SlogP: -0.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762498  Sterimol/B1: 2.9545  Sterimol/B2: 3.15576  Sterimol/B3: 3.21484
  Sterimol/B4: 4.84091  Sterimol/L: 12.2428 
 
 Surface and Volume Properties
  Accessible surface: 395.377  Positive charged surface: 294.286  Negative charged surface: 101.091  Volume: 175.75
  Hydrophobic surface: 256.185  Hydrophilic surface: 139.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.