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


IBS-ZINC04062038

 MMsINC code: MMs01877870
Type: Ionized
Formula: C9H12NO4-
SMILES:   O=C1NC(C)C(C(=O)C)C1CC(=O)[O-]
InChI:   InChI=1/C9H13NO4/c1-4-8(5(2)11)6(3-7(12)13)9(14)10-4/h4,6,8H,3H2,1-2H3,(H,10,14)(H,12,13)/p-1/t4-,6+,8-/m1/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)=13.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.198 g/mol  logS: -0.22904  SlogP: -1.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171222  Sterimol/B1: 2.95103  Sterimol/B2: 3.45244  Sterimol/B3: 3.5359
  Sterimol/B4: 5.4741  Sterimol/L: 11.1689 
 
 Surface and Volume Properties
  Accessible surface: 376.121  Positive charged surface: 208.846  Negative charged surface: 167.275  Volume: 178.875
  Hydrophobic surface: 179.266  Hydrophilic surface: 196.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs01877869
IBS-ZINC04062038