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


OAKWOOD-ZINC00057552

 MMsINC code: MMs02542669
Type: Ionized
Formula: C11H18NO4-
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)/p-1/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)=6.18828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -1.40616  SlogP: 0.5259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119298  Sterimol/B1: 2.06389  Sterimol/B2: 4.24877  Sterimol/B3: 4.78206
  Sterimol/B4: 4.82897  Sterimol/L: 12.3762 
 
 Surface and Volume Properties
  Accessible surface: 453.25  Positive charged surface: 306.413  Negative charged surface: 146.837  Volume: 224.25
  Hydrophobic surface: 297.438  Hydrophilic surface: 155.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02542668
OAKWOOD-ZINC00057552