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


ACROSORGANICS-ZINC04218197

 MMsINC code: MMs00016749
Type: Neutral
Formula: C12H17NO4S
SMILES:   s1cccc1CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/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)=34.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.45344  SlogP: 2.26847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120338  Sterimol/B1: 3.37344  Sterimol/B2: 3.65661  Sterimol/B3: 5.01232
  Sterimol/B4: 6.12187  Sterimol/L: 12.3953 
 
 Surface and Volume Properties
  Accessible surface: 502.435  Positive charged surface: 289.046  Negative charged surface: 213.389  Volume: 251
  Hydrophobic surface: 333.041  Hydrophilic surface: 169.394
 
 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


MMs00016750
ACROSORGANICS-ZINC04218197