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


OAKWOOD-ZINC02504853

 MMsINC code: MMs02543729
Type: Neutral
Formula: C11H21NO4S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)CC(O)=O)C
InChI:   InChI=1/C11H21NO4S/c1-11(2,3)16-10(15)12-8(5-6-17-4)7-9(13)14/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/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)=15.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.358 g/mol  logS: -1.89297  SlogP: 2.1075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113545  Sterimol/B1: 2.33612  Sterimol/B2: 3.96891  Sterimol/B3: 4.21288
  Sterimol/B4: 8.61324  Sterimol/L: 12.2638 
 
 Surface and Volume Properties
  Accessible surface: 503.613  Positive charged surface: 332.346  Negative charged surface: 171.267  Volume: 254.75
  Hydrophobic surface: 300.477  Hydrophilic surface: 203.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02543730
OAKWOOD-ZINC02504853