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


NANOSIN-ZINC04256607

 MMsINC code: MMs02204853
Type: Neutral
Formula: C36H54O6
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(OCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(c1)C(
C)(C)C)=O)C(C)(C)C
InChI:   InChI=1/C36H54O6/c1-33(2,3)25-19-23(20-26(31(25)39)34(4,5)6)13-15-29(37)41-17-18-42-30(38)16-14-24-21-27(35(7,8)9)32(40)28(22-24)36(10,11)12/h19-22,39-40H,13-18H2,1-12H3

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)=187.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.822 g/mol  logS: -9.93008  SlogP: 7.93954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804382  Sterimol/B1: 2.89758  Sterimol/B2: 5.43354  Sterimol/B3: 7.45653
  Sterimol/B4: 7.64357  Sterimol/L: 24.0968 
 
 Surface and Volume Properties
  Accessible surface: 1023.46  Positive charged surface: 709.799  Negative charged surface: 313.657  Volume: 611.125
  Hydrophobic surface: 721.807  Hydrophilic surface: 301.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.