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


AURORAFEINCHEMIE-ZINC02436974

 MMsINC code: MMs00453516
Type: Neutral
Formula: C12H24N2O3
SMILES:   O(C(=O)C(NC(=O)NC(CCCCC)C)C)C
InChI:   InChI=1/C12H24N2O3/c1-5-6-7-8-9(2)13-12(16)14-10(3)11(15)17-4/h9-10H,5-8H2,1-4H3,(H2,13,14,16)/t9-,10+/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)=-2.24908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.74156  SlogP: 1.8159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387501  Sterimol/B1: 2.58889  Sterimol/B2: 2.68785  Sterimol/B3: 3.15869
  Sterimol/B4: 7.90697  Sterimol/L: 16.2684 
 
 Surface and Volume Properties
  Accessible surface: 544.292  Positive charged surface: 419.255  Negative charged surface: 125.037  Volume: 259.75
  Hydrophobic surface: 394.148  Hydrophilic surface: 150.144
 
 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.