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


NCID-ZINC05850941

 MMsINC code: MMs02507868
Type: Neutral
Formula: C11H19NO5S
SMILES:   S(CC(OCC)=O)C1NC(CC1OC)C(OC)=O
InChI:   InChI=1/C11H19NO5S/c1-4-17-9(13)6-18-10-8(15-2)5-7(12-10)11(14)16-3/h7-8,10,12H,4-6H2,1-3H3/t7-,8+,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)=67.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.341 g/mol  logS: -1.86689  SlogP: 0.1587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384863  Sterimol/B1: 2.78346  Sterimol/B2: 3.36526  Sterimol/B3: 3.58477
  Sterimol/B4: 6.71849  Sterimol/L: 17.9493 
 
 Surface and Volume Properties
  Accessible surface: 542.143  Positive charged surface: 425.866  Negative charged surface: 116.278  Volume: 256.875
  Hydrophobic surface: 397.344  Hydrophilic surface: 144.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.