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


IFLAB-ZINC03881212

 MMsINC code: MMs02006247
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(=O)C(N1CCCC1)CC(OCC)=O)CC
InChI:   InChI=1/C12H21NO4/c1-3-16-11(14)9-10(12(15)17-4-2)13-7-5-6-8-13/h10H,3-9H2,1-2H3/t10-/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)=53.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.39349  SlogP: 0.9671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0666707  Sterimol/B1: 2.58106  Sterimol/B2: 2.86897  Sterimol/B3: 3.41487
  Sterimol/B4: 7.93684  Sterimol/L: 14.9913 
 
 Surface and Volume Properties
  Accessible surface: 509.593  Positive charged surface: 388.838  Negative charged surface: 120.755  Volume: 243.375
  Hydrophobic surface: 408.933  Hydrophilic surface: 100.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02006248
IFLAB-ZINC03881212