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


PUBCHEM-ZINC05112667

 MMsINC code: MMs03201089
Type: Neutral
Formula: C7H11NO7
SMILES:   OC(C(NC=O)C=O)C(O)C(O)C(O)=O
InChI:   InChI=1/C7H11NO7/c9-1-3(8-2-10)4(11)5(12)6(13)7(14)15/h1-6,11-13H,(H,8,10)(H,14,15)/t3-,4+,5+,6-/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)=57.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.165 g/mol  logS: 0.91984  SlogP: -3.5328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167967  Sterimol/B1: 2.51469  Sterimol/B2: 3.35666  Sterimol/B3: 3.41657
  Sterimol/B4: 5.59572  Sterimol/L: 11.2988 
 
 Surface and Volume Properties
  Accessible surface: 385.739  Positive charged surface: 235.241  Negative charged surface: 150.498  Volume: 178.5
  Hydrophobic surface: 79.4538  Hydrophilic surface: 306.2852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03201090
PUBCHEM-ZINC05112667