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


IBS-ZINC02101179

 MMsINC code: MMs01785078
Type: Neutral
Formula: C18H33NO2
SMILES:   O(CC1C2N(CCC1)CCCC2)C(=O)C(CCCC)CC
InChI:   InChI=1/C18H33NO2/c1-3-5-9-15(4-2)18(20)21-14-16-10-8-13-19-12-7-6-11-17(16)19/h15-17H,3-14H2,1-2H3/t15-,16-,17-/m1/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)=30.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.467 g/mol  logS: -3.75124  SlogP: 4.0105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328164  Sterimol/B1: 2.8696  Sterimol/B2: 3.17427  Sterimol/B3: 4.26718
  Sterimol/B4: 5.67961  Sterimol/L: 18.3605 
 
 Surface and Volume Properties
  Accessible surface: 588.61  Positive charged surface: 477.526  Negative charged surface: 111.085  Volume: 323.875
  Hydrophobic surface: 520.024  Hydrophilic surface: 68.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01785079
IBS-ZINC02101179