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


OAKWOOD-ZINC00057552

 MMsINC code: MMs02542668
Type: Neutral
Formula: C11H19NO4
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1CC(O)=O
InChI:   InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/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)=24.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -1.14571  SlogP: 1.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102344  Sterimol/B1: 2.30279  Sterimol/B2: 3.94972  Sterimol/B3: 4.91035
  Sterimol/B4: 5.5477  Sterimol/L: 12.4813 
 
 Surface and Volume Properties
  Accessible surface: 454.896  Positive charged surface: 333.48  Negative charged surface: 121.417  Volume: 224.5
  Hydrophobic surface: 301.975  Hydrophilic surface: 152.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02542669
OAKWOOD-ZINC00057552