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


ACROSORGANICS-ZINC04284380

 MMsINC code: MMs00018047
Type: Ionized
Formula: C13H22NO6S-
SMILES:   S1(=O)(=O)CCC(CC1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C13H23NO6S/c1-13(2,3)20-12(17)14-10(11(15)16)8-9-4-6-21(18,19)7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m1/s1

Download   format file 
Drug Similarity  
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)=21.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.386 g/mol  logS: -2.0195  SlogP: -0.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163883  Sterimol/B1: 3.31777  Sterimol/B2: 3.65718  Sterimol/B3: 4.31505
  Sterimol/B4: 8.29246  Sterimol/L: 13.5268 
 
 Surface and Volume Properties
  Accessible surface: 530.201  Positive charged surface: 315.291  Negative charged surface: 214.91  Volume: 286.75
  Hydrophobic surface: 297.401  Hydrophilic surface: 232.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00018046
ACROSORGANICS-ZINC04284380