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


MDPI-ZINC03844317

 MMsINC code: MMs02177575
Type: Neutral
Formula: C16H20O2
SMILES:   O(C(=O)C/1CCCC\C\1=C/c1ccccc1)CC
InChI:   InChI=1/C16H20O2/c1-2-18-16(17)15-11-7-6-10-14(15)12-13-8-4-3-5-9-13/h3-5,8-9,12,15H,2,6-7,10-11H2,1H3/b14-12+/t15-/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)=72.9643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.334 g/mol  logS: -4.25558  SlogP: 3.8233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128836  Sterimol/B1: 2.19294  Sterimol/B2: 2.53871  Sterimol/B3: 3.96976
  Sterimol/B4: 9.20515  Sterimol/L: 12.5559 
 
 Surface and Volume Properties
  Accessible surface: 494.267  Positive charged surface: 335.082  Negative charged surface: 159.186  Volume: 257.75
  Hydrophobic surface: 437.883  Hydrophilic surface: 56.384
 
 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.