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


MAYBRIDGE-ZINC03010502

 MMsINC code: MMs02159872
Type: Neutral
Formula: C12H24N2O3
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC
InChI:   InChI=1/C12H24N2O3/c1-8(2)7-9(10(15)13-6)14-11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)(H,14,16)/t9-/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)=43.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.55355  SlogP: 1.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115998  Sterimol/B1: 2.18598  Sterimol/B2: 2.57568  Sterimol/B3: 4.24686
  Sterimol/B4: 7.72815  Sterimol/L: 14.2719 
 
 Surface and Volume Properties
  Accessible surface: 497.641  Positive charged surface: 373.2  Negative charged surface: 124.441  Volume: 255.25
  Hydrophobic surface: 328.892  Hydrophilic surface: 168.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.