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


PUBCHEM-ZINC03870806

 MMsINC code: MMs03079926
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)C(CC(C)C)C(=O)NO
InChI:   InChI=1/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/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)=33.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -1.29768  SlogP: 0.2387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164759  Sterimol/B1: 1.97343  Sterimol/B2: 3.74884  Sterimol/B3: 4.18176
  Sterimol/B4: 4.77061  Sterimol/L: 11.7696 
 
 Surface and Volume Properties
  Accessible surface: 362.804  Positive charged surface: 231.938  Negative charged surface: 130.867  Volume: 163
  Hydrophobic surface: 132.014  Hydrophilic surface: 230.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03079927
PUBCHEM-ZINC03870806