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


KEYORGANICS-ZINC04013929

 MMsINC code: MMs02116112
Type: Neutral
Formula: C14H25NO6S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(OCC)=O)CC(OCC)=O
InChI:   InChI=1/C14H25NO6S/c1-6-19-11(16)9-22-8-10(12(17)20-7-2)15-13(18)21-14(3,4)5/h10H,6-9H2,1-5H3,(H,15,18)/t10-/m0/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)=52.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.421 g/mol  logS: -3.2842  SlogP: 1.7391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447165  Sterimol/B1: 3.29784  Sterimol/B2: 3.54809  Sterimol/B3: 4.89817
  Sterimol/B4: 9.30413  Sterimol/L: 17.447 
 
 Surface and Volume Properties
  Accessible surface: 657.312  Positive charged surface: 466.565  Negative charged surface: 190.747  Volume: 319.125
  Hydrophobic surface: 430.169  Hydrophilic surface: 227.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.