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


NCID-ZINC01673048

MMsINC code: MMs02309020

Type: Neutral
Formula: C17H24O2
SMILES:   O(C(CCCCCC)C)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C17H24O2/c1-3-4-5-7-10-15(2)19-17(18)14-13-16-11-8-6-9-12-16/h6,8-9,11-15H,3-5,7,10H2,1-2H3/b14-13+/t15-/m1/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)=37.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.377 g/mol  logS: -5.1895  SlogP: 4.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516769  Sterimol/B1: 2.20093  Sterimol/B2: 3.086  Sterimol/B3: 4.14085
  Sterimol/B4: 9.11853  Sterimol/L: 17.4051 
 
 Surface and Volume Properties
  Accessible surface: 585.364  Positive charged surface: 379.49  Negative charged surface: 205.874  Volume: 290.375
  Hydrophobic surface: 510.099  Hydrophilic surface: 75.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.