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


OAKWOOD-ZINC04254048

 MMsINC code: MMs02550103
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)C(N)C(=O)CCCC1CCCCC1
InChI:   InChI=1/C12H21NO3/c13-11(12(15)16)10(14)8-4-7-9-5-2-1-3-6-9/h9,11H,1-8,13H2,(H,15,16)/t11-/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)=40.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -3.32272  SlogP: 1.718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484018  Sterimol/B1: 2.88251  Sterimol/B2: 3.19422  Sterimol/B3: 3.47746
  Sterimol/B4: 4.49048  Sterimol/L: 14.5812 
 
 Surface and Volume Properties
  Accessible surface: 468.164  Positive charged surface: 344.791  Negative charged surface: 123.373  Volume: 230.375
  Hydrophobic surface: 294.499  Hydrophilic surface: 173.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02550104
OAKWOOD-ZINC04254048