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


NCID-ZINC01681245

 MMsINC code: MMs02315205
Type: Neutral
Formula: C13H16O
SMILES:   OC(C1CCC=CC1)c1ccccc1
InChI:   InChI=1/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-5,7-8,12-14H,6,9-10H2/t12-,13+/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)=38.3121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.27 g/mol  logS: -2.16595  SlogP: 3.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147324  Sterimol/B1: 2.88843  Sterimol/B2: 3.80126  Sterimol/B3: 4.00711
  Sterimol/B4: 4.51528  Sterimol/L: 12.242 
 
 Surface and Volume Properties
  Accessible surface: 403.331  Positive charged surface: 254.718  Negative charged surface: 148.613  Volume: 204.875
  Hydrophobic surface: 335.893  Hydrophilic surface: 67.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.