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


PUBCHEM-ZINC05765879

 MMsINC code: MMs03379286
Type: Neutral
Formula: C10H18O3
SMILES:   OC1(CCC(C(O)=O)(C)C1(C)C)C
InChI:   InChI=1/C10H18O3/c1-8(2)9(3,7(11)12)5-6-10(8,4)13/h13H,5-6H2,1-4H3,(H,11,12)/t9-,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)=72.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -0.82699  SlogP: 1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.516091  Sterimol/B1: 2.18997  Sterimol/B2: 2.75768  Sterimol/B3: 5.12025
  Sterimol/B4: 5.29749  Sterimol/L: 9.93656 
 
 Surface and Volume Properties
  Accessible surface: 356.354  Positive charged surface: 240.941  Negative charged surface: 115.413  Volume: 187.875
  Hydrophobic surface: 195.362  Hydrophilic surface: 160.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03379287
PUBCHEM-ZINC05765879