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


CHEMBRIDGE-ZINC02603847

 MMsINC code: MMs00712680
Type: Neutral
Formula: C12H23NO3
SMILES:   O(C(=O)C(=O)N(CC(C)C)CC(C)C)CC
InChI:   InChI=1/C12H23NO3/c1-6-16-12(15)11(14)13(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

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)=60.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.854  SlogP: 1.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101132  Sterimol/B1: 2.91885  Sterimol/B2: 3.20495  Sterimol/B3: 3.45927
  Sterimol/B4: 7.43355  Sterimol/L: 13.7721 
 
 Surface and Volume Properties
  Accessible surface: 482.342  Positive charged surface: 351.056  Negative charged surface: 131.286  Volume: 246.25
  Hydrophobic surface: 338.979  Hydrophilic surface: 143.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.