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


NCID-ZINC01600498

 MMsINC code: MMs02253639
Type: Neutral
Formula: C13H18O
SMILES:   OC1CCCCC1c1cc(ccc1)C
InChI:   InChI=1/C13H18O/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14/h4-6,9,12-14H,2-3,7-8H2,1H3/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)=40.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.286 g/mol  logS: -2.83522  SlogP: 3.01352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173745  Sterimol/B1: 2.4583  Sterimol/B2: 3.57951  Sterimol/B3: 4.58963
  Sterimol/B4: 5.73289  Sterimol/L: 12.6533 
 
 Surface and Volume Properties
  Accessible surface: 415.106  Positive charged surface: 291.647  Negative charged surface: 123.459  Volume: 209.75
  Hydrophobic surface: 373.774  Hydrophilic surface: 41.332
 
 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.