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


IBS-ZINC04062039

 MMsINC code: MMs01877872
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+/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)=11.368 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: 0.263866  Sterimol/B1: 2.37972  Sterimol/B2: 3.49943  Sterimol/B3: 4.4639
  Sterimol/B4: 5.79993  Sterimol/L: 10.9546 
 
 Surface and Volume Properties
  Accessible surface: 382.163  Positive charged surface: 209.558  Negative charged surface: 172.605  Volume: 179.625
  Hydrophobic surface: 177.196  Hydrophilic surface: 204.967
 
 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:


MMs01877871
IBS-ZINC04062039