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


PUBCHEM-ZINC05857563

 MMsINC code: MMs03420531
Type: Neutral
Formula: C12H20O3
SMILES:   OC1CC(C)(C)C(C(OCC)=O)C(=C1)C
InChI:   InChI=1/C12H20O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,9-10,13H,5,7H2,1-4H3/t9-,10-/m1/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)=47.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.2989  SlogP: 1.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211721  Sterimol/B1: 3.92466  Sterimol/B2: 4.00646  Sterimol/B3: 4.66468
  Sterimol/B4: 4.76666  Sterimol/L: 12.2099 
 
 Surface and Volume Properties
  Accessible surface: 439.52  Positive charged surface: 310.756  Negative charged surface: 128.764  Volume: 219.625
  Hydrophobic surface: 306.034  Hydrophilic surface: 133.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.