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


PUBCHEM-ZINC03650264

 MMsINC code: MMs03033779
Type: Neutral
Formula: C10H18O4
SMILES:   OC(=O)C(CCCC(CC(O)=O)C)C
InChI:   InChI=1/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t7-,8+/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)=10.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.49703  SlogP: 1.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509354  Sterimol/B1: 2.0531  Sterimol/B2: 2.57261  Sterimol/B3: 3.36632
  Sterimol/B4: 4.93777  Sterimol/L: 15.269 
 
 Surface and Volume Properties
  Accessible surface: 427.212  Positive charged surface: 289.826  Negative charged surface: 137.386  Volume: 202
  Hydrophobic surface: 209.063  Hydrophilic surface: 218.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03033780
PUBCHEM-ZINC03650264