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


PUBCHEM-ZINC01530264

 MMsINC code: MMs02813271
Type: Neutral
Formula: C6H11NO4
SMILES:   O(C(=O)C)CCC(N)C(O)=O
InChI:   InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/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)=18.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.10496  SlogP: -0.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658939  Sterimol/B1: 2.57394  Sterimol/B2: 2.97794  Sterimol/B3: 3.16773
  Sterimol/B4: 4.07321  Sterimol/L: 12.1488 
 
 Surface and Volume Properties
  Accessible surface: 361.148  Positive charged surface: 238.886  Negative charged surface: 122.262  Volume: 148.25
  Hydrophobic surface: 170.235  Hydrophilic surface: 190.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.