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


NCID-ZINC01642196

 MMsINC code: MMs02284097
Type: Neutral
Formula: C12H18O2
SMILES:   O=C1CCCC1C(C)C1CCCC1=O
InChI:   InChI=1/C12H18O2/c1-8(9-4-2-6-11(9)13)10-5-3-7-12(10)14/h8-10H,2-7H2,1H3/t8-,9+,10-

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)=38.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -1.35179  SlogP: 2.3609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16002  Sterimol/B1: 2.25152  Sterimol/B2: 3.69674  Sterimol/B3: 3.83427
  Sterimol/B4: 5.36301  Sterimol/L: 11.8111 
 
 Surface and Volume Properties
  Accessible surface: 390.493  Positive charged surface: 268.881  Negative charged surface: 121.613  Volume: 203.25
  Hydrophobic surface: 309.666  Hydrophilic surface: 80.827
 
 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.