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


NCID-ZINC05412503

 MMsINC code: MMs02460632
Type: Neutral
Formula: C8H13NO7
SMILES:   OC(C(NC(=O)C)C=O)C(O)C(O)C(O)=O
InChI:   InChI=1/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,12-14H,1H3,(H,9,11)(H,15,16)/t4-,5-,6+,7+/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)=61.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.192 g/mol  logS: 0.80876  SlogP: -3.1427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172486  Sterimol/B1: 2.26811  Sterimol/B2: 3.29892  Sterimol/B3: 3.64213
  Sterimol/B4: 6.75001  Sterimol/L: 11.1532 
 
 Surface and Volume Properties
  Accessible surface: 418.863  Positive charged surface: 249.173  Negative charged surface: 169.691  Volume: 195.5
  Hydrophobic surface: 135.292  Hydrophilic surface: 283.571
 
 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


MMs02460633
NCID-ZINC05412503