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


ENAMINE-ZINC03885119

 MMsINC code: MMs01527012
Type: Neutral
Formula: C13H20O
SMILES:   O=C(CC12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C13H20O/c1-9(14)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h10-12H,2-8H2,1H3/t10-,11+,12-,13+

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)=49.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -4.46924  SlogP: 3.1819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.267388  Sterimol/B1: 3.62382  Sterimol/B2: 3.62494  Sterimol/B3: 3.87816
  Sterimol/B4: 3.91995  Sterimol/L: 11.0023 
 
 Surface and Volume Properties
  Accessible surface: 384.019  Positive charged surface: 299.777  Negative charged surface: 84.2419  Volume: 205
  Hydrophobic surface: 364.933  Hydrophilic surface: 19.086
 
 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.