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


NCID-ZINC01646606

 MMsINC code: MMs02287242
Type: Ionized
Formula: C9H14NO4-
SMILES:   O(CC=C)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C9H15NO4/c1-4-5-14-9(13)10-7(6(2)3)8(11)12/h4,6-7H,1,5H2,2-3H3,(H,10,13)(H,11,12)/p-1/t7-/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)=9.63639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -1.3232  SlogP: -0.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680623  Sterimol/B1: 2.2321  Sterimol/B2: 2.82257  Sterimol/B3: 3.4911
  Sterimol/B4: 6.21357  Sterimol/L: 13.6897 
 
 Surface and Volume Properties
  Accessible surface: 426.408  Positive charged surface: 252.794  Negative charged surface: 173.614  Volume: 194.375
  Hydrophobic surface: 205.656  Hydrophilic surface: 220.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02287241
NCID-ZINC01646606