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


NCID-ZINC01718548

 MMsINC code: MMs02343869
Type: Neutral
Formula: C7H11NO6
SMILES:   O(C(=O)CCC(O)=O)CC(N)C(O)=O
InChI:   InChI=1/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)/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)=16.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.166 g/mol  logS: 0.55441  SlogP: -1.1937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042982  Sterimol/B1: 2.57256  Sterimol/B2: 2.61727  Sterimol/B3: 3.2203
  Sterimol/B4: 4.29018  Sterimol/L: 14.4367 
 
 Surface and Volume Properties
  Accessible surface: 406.459  Positive charged surface: 261.85  Negative charged surface: 144.609  Volume: 173.25
  Hydrophobic surface: 124.92  Hydrophilic surface: 281.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02343870
NCID-ZINC01718548