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


ACROSORGANICS-ZINC02379432

 MMsINC code: MMs00013390
Type: Ionized
Formula: C10H16NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC=C)C(=O)[O-]
InChI:   InChI=1/C10H17NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/p-1/t7-/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)=18.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.76945  SlogP: 0.2057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142609  Sterimol/B1: 2.35616  Sterimol/B2: 3.78437  Sterimol/B3: 4.89036
  Sterimol/B4: 5.71653  Sterimol/L: 11.9388 
 
 Surface and Volume Properties
  Accessible surface: 437.517  Positive charged surface: 274.134  Negative charged surface: 163.383  Volume: 211
  Hydrophobic surface: 239.552  Hydrophilic surface: 197.965
 
 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:


MMs00013389
ACROSORGANICS-ZINC02379432