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


MDPI-ZINC03845868

 MMsINC code: MMs02179248
Type: Neutral
Formula: C13H24O4
SMILES:   O1C(C)(C)C(CCC1(C(O)CCC)C)C(O)=O
InChI:   InChI=1/C13H24O4/c1-5-6-10(14)13(4)8-7-9(11(15)16)12(2,3)17-13/h9-10,14H,5-8H2,1-4H3,(H,15,16)/t9-,10-,13+/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)=60.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -1.86117  SlogP: 2.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246501  Sterimol/B1: 3.22755  Sterimol/B2: 4.13904  Sterimol/B3: 4.28496
  Sterimol/B4: 5.42663  Sterimol/L: 12.9601 
 
 Surface and Volume Properties
  Accessible surface: 461.938  Positive charged surface: 323.452  Negative charged surface: 138.486  Volume: 250.375
  Hydrophobic surface: 291.153  Hydrophilic surface: 170.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02179249
MDPI-ZINC03845868