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


CHEMBLOCK-ZINC02572080

 MMsINC code: MMs00532999
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1CC(NC1)C(OC)=O
InChI:   InChI=1/C6H11NO3/c1-10-6(9)5-2-4(8)3-7-5/h4-5,7-8H,2-3H2,1H3/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)=39.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.08628  SlogP: -1.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998045  Sterimol/B1: 2.89438  Sterimol/B2: 2.90653  Sterimol/B3: 3.39834
  Sterimol/B4: 3.66731  Sterimol/L: 11.1553 
 
 Surface and Volume Properties
  Accessible surface: 331.549  Positive charged surface: 264.088  Negative charged surface: 67.4618  Volume: 137.5
  Hydrophobic surface: 218.153  Hydrophilic surface: 113.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.