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


ACROSORGANICS-ZINC02379431

 MMsINC code: MMs00013387
Type: Neutral
Formula: C12H17NO4S
SMILES:   s1cc(cc1)CC(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)6-8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1

Download   format file 
Drug Similarity  |  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)=36.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.30052  SlogP: 2.26847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125655  Sterimol/B1: 3.31286  Sterimol/B2: 3.54261  Sterimol/B3: 4.51014
  Sterimol/B4: 6.71841  Sterimol/L: 12.1811 
 
 Surface and Volume Properties
  Accessible surface: 501.227  Positive charged surface: 282.219  Negative charged surface: 219.008  Volume: 250.5
  Hydrophobic surface: 332.272  Hydrophilic surface: 168.955
 
 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


MMs00013388
ACROSORGANICS-ZINC02379431