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


BACHEM-ZINC02384824

 MMsINC code: MMs00482887
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC)C(O)=O
InChI:   InChI=1/C9H17NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/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)=25.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.34638  SlogP: 1.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110375  Sterimol/B1: 2.4518  Sterimol/B2: 3.41016  Sterimol/B3: 3.46407
  Sterimol/B4: 6.16502  Sterimol/L: 12.6673 
 
 Surface and Volume Properties
  Accessible surface: 415.967  Positive charged surface: 284.351  Negative charged surface: 131.617  Volume: 198.75
  Hydrophobic surface: 220.124  Hydrophilic surface: 195.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00482888
BACHEM-ZINC02384824