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


IBS-ZINC02150836

 MMsINC code: MMs01795863
Type: Neutral
Formula: C7H14NO3+
SMILES:   OC1C[N+](CC1C(O)=O)(C)C
InChI:   InChI=1/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/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)=26.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.193 g/mol  logS: 0.94333  SlogP: -0.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263681  Sterimol/B1: 2.70378  Sterimol/B2: 2.82935  Sterimol/B3: 3.96799
  Sterimol/B4: 5.3742  Sterimol/L: 10.1912 
 
 Surface and Volume Properties
  Accessible surface: 335.682  Positive charged surface: 276.669  Negative charged surface: 59.0123  Volume: 154.875
  Hydrophobic surface: 157.356  Hydrophilic surface: 178.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs01795864
IBS-ZINC02150836