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


AURORAFEINCHEMIE-ZINC05428862

 MMsINC code: MMs00475331
Type: Ionized
Formula: C11H21N2O3-
SMILES:   O=C([O-])C(NC(=O)NCC(C)C)CC(C)C
InChI:   InChI=1/C11H22N2O3/c1-7(2)5-9(10(14)15)13-11(16)12-6-8(3)4/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/p-1/t9-/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)=-1.79335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.3 g/mol  logS: -2.15079  SlogP: 0.1062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113427  Sterimol/B1: 2.06903  Sterimol/B2: 2.98706  Sterimol/B3: 4.83404
  Sterimol/B4: 6.52322  Sterimol/L: 13.8942 
 
 Surface and Volume Properties
  Accessible surface: 484.771  Positive charged surface: 330.543  Negative charged surface: 154.227  Volume: 237.5
  Hydrophobic surface: 285.725  Hydrophilic surface: 199.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00475330
AURORAFEINCHEMIE-ZINC05428862