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


ASINEX-ZINC04384444

 MMsINC code: MMs00329167
Type: Neutral
Formula: C10H18N2O3
SMILES:   O1CCN(CC1)C1(CCNCC1)C(O)=O
InChI:   InChI=1/C10H18N2O3/c13-9(14)10(1-3-11-4-2-10)12-5-7-15-8-6-12/h11H,1-8H2,(H,13,14)

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)=68.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.265 g/mol  logS: -0.09507  SlogP: -0.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247235  Sterimol/B1: 2.64511  Sterimol/B2: 3.8352  Sterimol/B3: 4.60477
  Sterimol/B4: 4.907  Sterimol/L: 10.712 
 
 Surface and Volume Properties
  Accessible surface: 390.216  Positive charged surface: 329.296  Negative charged surface: 60.9202  Volume: 200.75
  Hydrophobic surface: 279.703  Hydrophilic surface: 110.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00329168
ASINEX-ZINC04384444