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


MAYBRIDGE-ZINC04344319

 MMsINC code: MMs02169719
Type: Neutral
Formula: C12H24N2O3
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC
InChI:   InChI=1/C12H24N2O3/c1-7-8(2)9(10(15)13-6)14-11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)(H,14,16)/t8-,9+/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)=42.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.2401  SlogP: 1.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160313  Sterimol/B1: 2.05475  Sterimol/B2: 2.18691  Sterimol/B3: 5.38216
  Sterimol/B4: 6.77226  Sterimol/L: 14.0357 
 
 Surface and Volume Properties
  Accessible surface: 493.671  Positive charged surface: 368.327  Negative charged surface: 125.344  Volume: 255.375
  Hydrophobic surface: 334.44  Hydrophilic surface: 159.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.