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


PUBCHEM-ZINC05650631

 MMsINC code: MMs03336929
Type: Neutral
Formula: C10H16O4
SMILES:   O(C(=O)C1CCCCC1C(O)=O)CC
InChI:   InChI=1/C10H16O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/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)=17.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.41754  SlogP: 1.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115174  Sterimol/B1: 3.04827  Sterimol/B2: 3.4298  Sterimol/B3: 3.47107
  Sterimol/B4: 4.9466  Sterimol/L: 12.4352 
 
 Surface and Volume Properties
  Accessible surface: 402.493  Positive charged surface: 294.544  Negative charged surface: 107.949  Volume: 191.125
  Hydrophobic surface: 285.8  Hydrophilic surface: 116.693
 
 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


MMs03336930
PUBCHEM-ZINC05650631