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


PUBCHEM-ZINC01530265

 MMsINC code: MMs02813272
Type: Neutral
Formula: C8H13NO6
SMILES:   O(C(=O)CCC(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/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)=10.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: 0.35264  SlogP: -0.8036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358076  Sterimol/B1: 2.63605  Sterimol/B2: 2.92969  Sterimol/B3: 3.02409
  Sterimol/B4: 4.04372  Sterimol/L: 15.5749 
 
 Surface and Volume Properties
  Accessible surface: 440.506  Positive charged surface: 289.259  Negative charged surface: 151.247  Volume: 190.625
  Hydrophobic surface: 158.187  Hydrophilic surface: 282.319
 
 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


MMs02813273
PUBCHEM-ZINC01530265