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


AURORAFEINCHEMIE-ZINC02144827

 MMsINC code: MMs00451462
Type: Neutral
Formula: C14H20O
SMILES:   O1c2c(CCC1(C)C)c(cc(C)c2C)C
InChI:   InChI=1/C14H20O/c1-9-8-10(2)12-6-7-14(4,5)15-13(12)11(9)3/h8H,6-7H2,1-5H3

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)=60.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.313 g/mol  logS: -3.58363  SlogP: 3.71543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118112  Sterimol/B1: 3.40245  Sterimol/B2: 3.42586  Sterimol/B3: 3.444
  Sterimol/B4: 6.26725  Sterimol/L: 11.9516 
 
 Surface and Volume Properties
  Accessible surface: 434.31  Positive charged surface: 296.029  Negative charged surface: 138.281  Volume: 227.75
  Hydrophobic surface: 398.711  Hydrophilic surface: 35.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.