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


PUBCHEM-ZINC02037220

 MMsINC code: MMs02861767
Type: Neutral
Formula: C6H11NO4
SMILES:   OC(=O)C(NCC)CC(O)=O
InChI:   InChI=1/C6H11NO4/c1-2-7-4(6(10)11)3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/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)=10.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.44171  SlogP: -0.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108642  Sterimol/B1: 2.62806  Sterimol/B2: 3.13464  Sterimol/B3: 3.66017
  Sterimol/B4: 5.8632  Sterimol/L: 10.1387 
 
 Surface and Volume Properties
  Accessible surface: 345.466  Positive charged surface: 229.513  Negative charged surface: 115.953  Volume: 147.25
  Hydrophobic surface: 137.459  Hydrophilic surface: 208.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02861768
PUBCHEM-ZINC02037220