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


PUBCHEM-ZINC04203707

 MMsINC code: MMs03099741
Type: Neutral
Formula: C6H11NO3
SMILES:   O(C)C1CNCC1C(O)=O
InChI:   InChI=1/C6H11NO3/c1-10-5-3-7-2-4(5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/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)=20.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.59872  SlogP: -0.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201966  Sterimol/B1: 3.06469  Sterimol/B2: 3.1021  Sterimol/B3: 4.02126
  Sterimol/B4: 4.98062  Sterimol/L: 9.30448 
 
 Surface and Volume Properties
  Accessible surface: 322.298  Positive charged surface: 262.674  Negative charged surface: 59.6233  Volume: 137.875
  Hydrophobic surface: 199.938  Hydrophilic surface: 122.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.