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


ASINEX-ZINC03671425

 MMsINC code: MMs00289780
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C1N(CC(C1)C(O)=O)C(C)C
InChI:   InChI=1/C8H13NO3/c1-5(2)9-4-6(8(11)12)3-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12)/t6-/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)=1.46095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.09462  SlogP: 0.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210525  Sterimol/B1: 2.24478  Sterimol/B2: 3.26591  Sterimol/B3: 3.84125
  Sterimol/B4: 5.283  Sterimol/L: 10.8709 
 
 Surface and Volume Properties
  Accessible surface: 354.527  Positive charged surface: 240.395  Negative charged surface: 114.132  Volume: 165.75
  Hydrophobic surface: 200.038  Hydrophilic surface: 154.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00289781
ASINEX-ZINC03671425