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


MDPI-ZINC03845996

 MMsINC code: MMs02179416
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)C1CCC(C)(C)C1(C)C
InChI:   InChI=1/C10H18O2/c1-9(2)6-5-7(8(11)12)10(9,3)4/h7H,5-6H2,1-4H3,(H,11,12)/t7-/m0/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)=61.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.98656  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437754  Sterimol/B1: 2.54676  Sterimol/B2: 3.30597  Sterimol/B3: 4.20692
  Sterimol/B4: 4.68016  Sterimol/L: 10.2606 
 
 Surface and Volume Properties
  Accessible surface: 350.637  Positive charged surface: 239.29  Negative charged surface: 111.346  Volume: 181.25
  Hydrophobic surface: 214.358  Hydrophilic surface: 136.279
 
 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


MMs02179417
MDPI-ZINC03845996