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


CHEMBRIDGE-ZINC04010824

 MMsINC code: MMs00758940
Type: Neutral
Formula: C14H20O2
SMILES:   O=C(C)C12CC3(CC(C1)CC(C2)C3)C(=O)C
InChI:   InChI=1/C14H20O2/c1-9(15)13-4-11-3-12(5-13)7-14(6-11,8-13)10(2)16/h11-12H,3-8H2,1-2H3/t11-,12+,13+,14-

Download   format file 
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)=53.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -2.28019  SlogP: 2.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246549  Sterimol/B1: 3.5789  Sterimol/B2: 3.62378  Sterimol/B3: 3.62495
  Sterimol/B4: 5.00393  Sterimol/L: 12.0712 
 
 Surface and Volume Properties
  Accessible surface: 405.56  Positive charged surface: 276.404  Negative charged surface: 129.156  Volume: 225.25
  Hydrophobic surface: 339.802  Hydrophilic surface: 65.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.