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


PUBCHEM-ZINC04202626

 MMsINC code: MMs03098927
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1CC(CNC1)C(O)=O
InChI:   InChI=1/C6H11NO3/c8-5-1-4(6(9)10)2-7-3-5/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5-/m0/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)=11.2675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.74213  SlogP: -0.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187717  Sterimol/B1: 2.50322  Sterimol/B2: 2.58263  Sterimol/B3: 3.5136
  Sterimol/B4: 4.91535  Sterimol/L: 9.83223 
 
 Surface and Volume Properties
  Accessible surface: 313.1  Positive charged surface: 242.513  Negative charged surface: 70.5868  Volume: 132.875
  Hydrophobic surface: 147.625  Hydrophilic surface: 165.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.