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


IBS-ZINC02132534

 MMsINC code: MMs01793246
Type: Neutral
Formula: C14H25NO9
SMILES:   O1C(COC(=O)C(NC(OC(C)(C)C)=O)C)C(O)C(O)C(O)C1O
InChI:   InChI=1/C14H25NO9/c1-6(15-13(21)24-14(2,3)4)11(19)22-5-7-8(16)9(17)10(18)12(20)23-7/h6-10,12,16-18,20H,5H2,1-4H3,(H,15,21)/t6-,7+,8+,9-,10+,12+/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)=73.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.352 g/mol  logS: -0.91899  SlogP: -1.7573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311858  Sterimol/B1: 2.83822  Sterimol/B2: 2.85944  Sterimol/B3: 3.90721
  Sterimol/B4: 6.45747  Sterimol/L: 18.8921 
 
 Surface and Volume Properties
  Accessible surface: 616.672  Positive charged surface: 438.126  Negative charged surface: 178.546  Volume: 314.625
  Hydrophobic surface: 293.078  Hydrophilic surface: 323.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.