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


PUBCHEM-ZINC04532779

 MMsINC code: MMs03130390
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(C)(C)C1CCC(O)(C=C)C
InChI:   InChI=1/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/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)=35.3988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.56088  SlogP: 1.881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110507  Sterimol/B1: 2.18727  Sterimol/B2: 2.73721  Sterimol/B3: 4.10287
  Sterimol/B4: 4.67971  Sterimol/L: 13.2464 
 
 Surface and Volume Properties
  Accessible surface: 401.174  Positive charged surface: 256.178  Negative charged surface: 144.996  Volume: 191.125
  Hydrophobic surface: 291.366  Hydrophilic surface: 109.808
 
 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.