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


MDPI-ZINC03846444

 MMsINC code: MMs02179923
Type: Neutral
Formula: C12H18O3
SMILES:   O=C1C2(CCC(C2(C)C)C1CC(O)=O)C
InChI:   InChI=1/C12H18O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)/t7-,8+,12-/m1/s1

Download   format file 
Drug Similarity  |  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)=67.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -1.83759  SlogP: 2.1025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318643  Sterimol/B1: 3.27437  Sterimol/B2: 3.62473  Sterimol/B3: 4.39306
  Sterimol/B4: 4.72015  Sterimol/L: 11.6329 
 
 Surface and Volume Properties
  Accessible surface: 392.893  Positive charged surface: 256.164  Negative charged surface: 136.729  Volume: 208.5
  Hydrophobic surface: 230.061  Hydrophilic surface: 162.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02179924
MDPI-ZINC03846444