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


NCID-ZINC01605756

 MMsINC code: MMs02257932
Type: Ionized
Formula: C9H19N2O3+
SMILES:   O(C(=O)CNC(=O)C([NH3+])C(CC)C)C
InChI:   InChI=1/C9H18N2O3/c1-4-6(2)8(10)9(13)11-5-7(12)14-3/h6,8H,4-5,10H2,1-3H3,(H,11,13)/p+1/t6-,8+/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)=28.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.08422  SlogP: -1.0678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0888617  Sterimol/B1: 2.17461  Sterimol/B2: 3.05433  Sterimol/B3: 3.74736
  Sterimol/B4: 6.53712  Sterimol/L: 13.7725 
 
 Surface and Volume Properties
  Accessible surface: 443.89  Positive charged surface: 345.213  Negative charged surface: 98.6765  Volume: 209.25
  Hydrophobic surface: 266.34  Hydrophilic surface: 177.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02257931
NCID-ZINC01605756