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


PUBCHEM-ZINC05134243

 MMsINC code: MMs03209201
Type: Neutral
Formula: C6H9NO4
SMILES:   OC(=O)C1CCNC1C(O)=O
InChI:   InChI=1/C6H9NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/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)=20.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.141 g/mol  logS: 0.54375  SlogP: -0.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193715  Sterimol/B1: 2.31365  Sterimol/B2: 3.00504  Sterimol/B3: 3.24981
  Sterimol/B4: 4.55341  Sterimol/L: 8.88258 
 
 Surface and Volume Properties
  Accessible surface: 318.485  Positive charged surface: 221.307  Negative charged surface: 97.1777  Volume: 134.75
  Hydrophobic surface: 129.691  Hydrophilic surface: 188.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03209202
PUBCHEM-ZINC05134243