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


PUBCHEM-ZINC04202627

 MMsINC code: MMs03098928
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+/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)=11.8206 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: 0.141986  Sterimol/B1: 2.43529  Sterimol/B2: 2.8676  Sterimol/B3: 3.01362
  Sterimol/B4: 4.84267  Sterimol/L: 10.2739 
 
 Surface and Volume Properties
  Accessible surface: 311.596  Positive charged surface: 233.265  Negative charged surface: 78.3304  Volume: 133.625
  Hydrophobic surface: 142.142  Hydrophilic surface: 169.454
 
 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.