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


NANOSIN-ZINC04257898

 MMsINC code: MMs02205569
Type: Neutral
Formula: C20H25NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCc1c2c(ccc1)cccc2
InChI:   InChI=1/C20H25NO6/c1-12(23)21-17-19(25)18(24)16(11-22)27-20(17)26-10-9-14-7-4-6-13-5-2-3-8-15(13)14/h2-8,16-20,22,24-25H,9-11H2,1H3,(H,21,23)/t16-,17+,18+,19+,20-/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)=111.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -3.18495  SlogP: 0.34257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159938  Sterimol/B1: 2.39797  Sterimol/B2: 2.43254  Sterimol/B3: 6.8532
  Sterimol/B4: 8.96888  Sterimol/L: 15.3119 
 
 Surface and Volume Properties
  Accessible surface: 645.721  Positive charged surface: 426.121  Negative charged surface: 210.941  Volume: 355.375
  Hydrophobic surface: 480.106  Hydrophilic surface: 165.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.