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


PUBCHEM-ZINC05374348

 MMsINC code: MMs03250225
Type: Neutral
Formula: C9H16O4
SMILES:   O(CCO)C1(CCCCC1)C(O)=O
InChI:   InChI=1/C9H16O4/c10-6-7-13-9(8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12)

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)=42.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.99762  SlogP: 0.7828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29374  Sterimol/B1: 2.65774  Sterimol/B2: 3.51884  Sterimol/B3: 3.69518
  Sterimol/B4: 5.71206  Sterimol/L: 10.3965 
 
 Surface and Volume Properties
  Accessible surface: 380.014  Positive charged surface: 292.049  Negative charged surface: 87.9653  Volume: 181.125
  Hydrophobic surface: 253.503  Hydrophilic surface: 126.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03250226
PUBCHEM-ZINC05374348