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


NCID-ZINC05004727

 MMsINC code: MMs02426954
Type: Ionized
Formula: C11H19N2O3-
SMILES:   O=C1NC(CCCCC(C(=O)[O-])C)C(N1)C
InChI:   InChI=1/C11H20N2O3/c1-7(10(14)15)5-3-4-6-9-8(2)12-11(16)13-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/p-1/t7-,8+,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)=0.803569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.54089  SlogP: 0.0027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590708  Sterimol/B1: 2.31007  Sterimol/B2: 2.58177  Sterimol/B3: 3.60478
  Sterimol/B4: 5.99501  Sterimol/L: 14.8669 
 
 Surface and Volume Properties
  Accessible surface: 473.888  Positive charged surface: 317.781  Negative charged surface: 156.107  Volume: 228
  Hydrophobic surface: 246.864  Hydrophilic surface: 227.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02426953
NCID-ZINC05004727