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


NCID-ZINC05350876

 MMsINC code: MMs02453890
Type: Neutral
Formula: C11H17NO7
SMILES:   O1C(C2OCN(C2C1OC(=O)C)C(=O)C)C(O)CO
InChI:   InChI=1/C11H17NO7/c1-5(14)12-4-17-10-8(12)11(18-6(2)15)19-9(10)7(16)3-13/h7-11,13,16H,3-4H2,1-2H3/t7-,8-,9-,10-,11-/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)=80.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.257 g/mol  logS: 0.15588  SlogP: -1.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108173  Sterimol/B1: 2.83026  Sterimol/B2: 3.34614  Sterimol/B3: 3.61149
  Sterimol/B4: 7.66975  Sterimol/L: 13.3508 
 
 Surface and Volume Properties
  Accessible surface: 483.31  Positive charged surface: 337.413  Negative charged surface: 145.896  Volume: 241
  Hydrophobic surface: 292.796  Hydrophilic surface: 190.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.