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


NCID-ZINC01583883

 MMsINC code: MMs02240664
Type: Neutral
Formula: C13H18O2
SMILES:   O1C(OCC1C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H18O2/c1-9(2)11-4-6-12(7-5-11)13-14-8-10(3)15-13/h4-7,9-10,13H,8H2,1-3H3/t10-,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)=47.0988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.50486  SlogP: 3.3394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746067  Sterimol/B1: 2.18218  Sterimol/B2: 3.49034  Sterimol/B3: 3.68517
  Sterimol/B4: 5.72443  Sterimol/L: 14.0513 
 
 Surface and Volume Properties
  Accessible surface: 452.483  Positive charged surface: 318.512  Negative charged surface: 133.971  Volume: 221.875
  Hydrophobic surface: 369.808  Hydrophilic surface: 82.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.