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


PUBCHEM-ZINC02387194

 MMsINC code: MMs02886643
Type: Neutral
Formula: C18H21NO11S
SMILES:   S(OCC1OC(Oc2cc3OC(=O)C=C(c3cc2)C)C(NC(=O)C)C(O)C1O)(O)(=O)=O
InChI:   InChI=1/C18H21NO11S/c1-8-5-14(21)29-12-6-10(3-4-11(8)12)28-18-15(19-9(2)20)17(23)16(22)13(30-18)7-27-31(24,25)26/h3-6,13,15-18,22-23H,7H2,1-2H3,(H,19,20)(H,24,25,26)/t13-,15-,16+,17-,18-/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)=103.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.428 g/mol  logS: -3.37395  SlogP: -1.4072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839628  Sterimol/B1: 2.47693  Sterimol/B2: 4.9964  Sterimol/B3: 6.58401
  Sterimol/B4: 8.65604  Sterimol/L: 15.5401 
 
 Surface and Volume Properties
  Accessible surface: 675.111  Positive charged surface: 378.448  Negative charged surface: 296.663  Volume: 366.5
  Hydrophobic surface: 355.594  Hydrophilic surface: 319.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02886644
PUBCHEM-ZINC02387194