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


NCID-ZINC01725818

 MMsINC code: MMs02349601
Type: Neutral
Formula: C12H17NO9
SMILES:   O(C(C(OC(=O)C)C(O)=O)C(=O)NCC(OCC)=O)C(=O)C
InChI:   InChI=1/C12H17NO9/c1-4-20-8(16)5-13-11(17)9(21-6(2)14)10(12(18)19)22-7(3)15/h9-10H,4-5H2,1-3H3,(H,13,17)(H,18,19)/t9-,10+/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)=41.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.266 g/mol  logS: -1.32539  SlogP: -1.3863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0393357  Sterimol/B1: 3.26351  Sterimol/B2: 3.30489  Sterimol/B3: 3.36442
  Sterimol/B4: 6.68656  Sterimol/L: 16.6689 
 
 Surface and Volume Properties
  Accessible surface: 548.043  Positive charged surface: 339.119  Negative charged surface: 208.923  Volume: 272.25
  Hydrophobic surface: 317.776  Hydrophilic surface: 230.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02349602
NCID-ZINC01725818