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


NANOSIN-ZINC04258071

 MMsINC code: MMs02205654
Type: Neutral
Formula: C31H52O2
SMILES:   O(C(=O)CCC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24-,25-,26+,27+,28+,30-,31-/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)=171.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.755 g/mol  logS: -11.672  SlogP: 8.7397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416315  Sterimol/B1: 3.6811  Sterimol/B2: 4.31032  Sterimol/B3: 4.41102
  Sterimol/B4: 5.10846  Sterimol/L: 25.3672 
 
 Surface and Volume Properties
  Accessible surface: 799.639  Positive charged surface: 594.124  Negative charged surface: 205.514  Volume: 501.5
  Hydrophobic surface: 646.197  Hydrophilic surface: 153.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.