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


MDPI-ZINC03846250

 MMsINC code: MMs02179707
Type: Neutral
Formula: C17H18O2
SMILES:   OC(=O)C(CCCc1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18O2/c18-17(19)16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,16H,7,10,13H2,(H,18,19)/t16-/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)=54.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.329 g/mol  logS: -4.15012  SlogP: 3.87767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807266  Sterimol/B1: 3.52519  Sterimol/B2: 3.74467  Sterimol/B3: 3.92929
  Sterimol/B4: 4.39626  Sterimol/L: 16.4048 
 
 Surface and Volume Properties
  Accessible surface: 520.154  Positive charged surface: 300.523  Negative charged surface: 219.631  Volume: 266.25
  Hydrophobic surface: 442.924  Hydrophilic surface: 77.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02179708
MDPI-ZINC03846250