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


PUBCHEM-ZINC02136556

 MMsINC code: MMs02875506
Type: Neutral
Formula: C18H20O2
SMILES:   OC(=O)Cc1ccccc1-c1ccc(cc1)CCCC
InChI:   InChI=1/C18H20O2/c1-2-3-6-14-9-11-15(12-10-14)17-8-5-4-7-16(17)13-18(19)20/h4-5,7-12H,2-3,6,13H2,1H3,(H,19,20)

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)=60.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.356 g/mol  logS: -5.86171  SlogP: 4.32324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711521  Sterimol/B1: 3.0294  Sterimol/B2: 4.14069  Sterimol/B3: 4.22183
  Sterimol/B4: 5.19471  Sterimol/L: 16.4867 
 
 Surface and Volume Properties
  Accessible surface: 529.082  Positive charged surface: 343.948  Negative charged surface: 183.622  Volume: 283.5
  Hydrophobic surface: 423.062  Hydrophilic surface: 106.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02875507
PUBCHEM-ZINC02136556