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


IBS-ZINC02131499

 MMsINC code: MMs01793031
Type: Neutral
Formula: C16H22O
SMILES:   Oc1ccccc1C1CC2CC1(CC2(C)C)C
InChI:   InChI=1/C16H22O/c1-15(2)10-16(3)9-11(15)8-13(16)12-6-4-5-7-14(12)17/h4-7,11,13,17H,8-10H2,1-3H3/t11-,13+,16+/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)=108.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.351 g/mol  logS: -5.6163  SlogP: 4.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217776  Sterimol/B1: 2.15657  Sterimol/B2: 3.58874  Sterimol/B3: 4.67492
  Sterimol/B4: 6.00376  Sterimol/L: 12.9098 
 
 Surface and Volume Properties
  Accessible surface: 438.223  Positive charged surface: 293.005  Negative charged surface: 145.217  Volume: 249.5
  Hydrophobic surface: 352.875  Hydrophilic surface: 85.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.