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


KEYORGANICS-ZINC01405435

 MMsINC code: MMs02109042
Type: Neutral
Formula: C18H20O2
SMILES:   OC(=O)c1ccc(cc1)-c1ccc(cc1)CC(CC)C
InChI:   InChI=1/C18H20O2/c1-3-13(2)12-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(19)20/h4-11,13H,3,12H2,1-2H3,(H,19,20)/t13-/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)=70.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.356 g/mol  logS: -6.31546  SlogP: 4.64037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401136  Sterimol/B1: 2.07611  Sterimol/B2: 3.37902  Sterimol/B3: 4.13204
  Sterimol/B4: 4.53191  Sterimol/L: 18.3437 
 
 Surface and Volume Properties
  Accessible surface: 526.242  Positive charged surface: 305.005  Negative charged surface: 211.734  Volume: 281.625
  Hydrophobic surface: 388.035  Hydrophilic surface: 138.207
 
 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


MMs02109043
KEYORGANICS-ZINC01405435