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


NCID-ZINC01587902

 MMsINC code: MMs02243588
Type: Neutral
Formula: C9H17NO4
SMILES:   OC(=O)CN(C(CC)(C)C)CC(O)=O
InChI:   InChI=1/C9H17NO4/c1-4-9(2,3)10(5-7(11)12)6-8(13)14/h4-6H2,1-3H3,(H,11,12)(H,13,14)

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)=108.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.66351  SlogP: 0.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419366  Sterimol/B1: 2.2176  Sterimol/B2: 2.31067  Sterimol/B3: 5.33691
  Sterimol/B4: 5.90888  Sterimol/L: 11.0383 
 
 Surface and Volume Properties
  Accessible surface: 376.115  Positive charged surface: 254.657  Negative charged surface: 121.459  Volume: 191
  Hydrophobic surface: 175.935  Hydrophilic surface: 200.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs02243589
NCID-ZINC01587902