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


NCID-ZINC05328560

 MMsINC code: MMs02451618
Type: Neutral
Formula: C12H18O2
SMILES:   OC(=O)\C=C\C1C(CCC=C1C)(C)C
InChI:   InChI=1/C12H18O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h5-7,10H,4,8H2,1-3H3,(H,13,14)/b7-6+/t10-/m0/s1

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)=35.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -3.40344  SlogP: 3.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251494  Sterimol/B1: 2.30754  Sterimol/B2: 3.09062  Sterimol/B3: 4.42021
  Sterimol/B4: 7.40885  Sterimol/L: 11.7611 
 
 Surface and Volume Properties
  Accessible surface: 411.89  Positive charged surface: 271.313  Negative charged surface: 140.577  Volume: 208.5
  Hydrophobic surface: 263.45  Hydrophilic surface: 148.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02451619
NCID-ZINC05328560