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


PUBCHEM-ZINC05514029

 MMsINC code: MMs03293749
Type: Neutral
Formula: C12H20O4
SMILES:   O(C(=O)C1CCCCC1C(O)=O)CCCC
InChI:   InChI=1/C12H20O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14)/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)=17.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -2.13453  SlogP: 2.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06293  Sterimol/B1: 2.97074  Sterimol/B2: 3.46858  Sterimol/B3: 3.51751
  Sterimol/B4: 4.89067  Sterimol/L: 14.8765 
 
 Surface and Volume Properties
  Accessible surface: 462.815  Positive charged surface: 349.434  Negative charged surface: 113.382  Volume: 228.375
  Hydrophobic surface: 346.674  Hydrophilic surface: 116.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03293750
PUBCHEM-ZINC05514029