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


IBS-ZINC02271386

 MMsINC code: MMs01820256
Type: Neutral
Formula: C17H18O
SMILES:   O=C1/C(/CCC1=C1CCCC1)=C/c1ccccc1
InChI:   InChI=1/C17H18O/c18-17-15(12-13-6-2-1-3-7-13)10-11-16(17)14-8-4-5-9-14/h1-3,6-7,12H,4-5,8-11H2/b15-12+

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)=98.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.33 g/mol  logS: -4.2129  SlogP: 4.3035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198298  Sterimol/B1: 2.62625  Sterimol/B2: 3.03373  Sterimol/B3: 3.35108
  Sterimol/B4: 4.54089  Sterimol/L: 15.6809 
 
 Surface and Volume Properties
  Accessible surface: 483.819  Positive charged surface: 308.165  Negative charged surface: 175.653  Volume: 253.125
  Hydrophobic surface: 447.312  Hydrophilic surface: 36.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.