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


BACHEM-ZINC02560349

 MMsINC code: MMs00483806
Type: Ionized
Formula: C10H18NO4-
SMILES:   O(C(C)(C)C)C(C(NC(=O)C)C(=O)[O-])C
InChI:   InChI=1/C10H19NO4/c1-6(15-10(3,4)5)8(9(13)14)11-7(2)12/h6,8H,1-5H3,(H,11,12)(H,13,14)/p-1/t6-,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)=41.3992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.257 g/mol  logS: -1.47824  SlogP: -0.5554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311655  Sterimol/B1: 2.12231  Sterimol/B2: 2.50755  Sterimol/B3: 5.47253
  Sterimol/B4: 6.29893  Sterimol/L: 11.5223 
 
 Surface and Volume Properties
  Accessible surface: 427.406  Positive charged surface: 262.571  Negative charged surface: 164.835  Volume: 217
  Hydrophobic surface: 260.023  Hydrophilic surface: 167.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00483805
BACHEM-ZINC02560349