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


ASINEX-ZINC04169249

 MMsINC code: MMs00314070
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1N(CCC)C(=O)NC1CC(O)=O
InChI:   InChI=1/C8H12N2O4/c1-2-3-10-7(13)5(4-6(11)12)9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)/t5-/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)=-20.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -0.44123  SlogP: -0.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602165  Sterimol/B1: 3.01253  Sterimol/B2: 3.01846  Sterimol/B3: 3.55881
  Sterimol/B4: 4.27458  Sterimol/L: 13.7527 
 
 Surface and Volume Properties
  Accessible surface: 395.246  Positive charged surface: 253.615  Negative charged surface: 141.631  Volume: 175.75
  Hydrophobic surface: 178.245  Hydrophilic surface: 217.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00314071
ASINEX-ZINC04169249