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


PUBCHEM-ZINC05498203

 MMsINC code: MMs03287380
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)/C(=C/C(O)=O)/CCC
InChI:   InChI=1/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4-

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)=1.38947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -1.13543  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102136  Sterimol/B1: 2.54394  Sterimol/B2: 3.14757  Sterimol/B3: 3.30375
  Sterimol/B4: 4.64338  Sterimol/L: 11.1696 
 
 Surface and Volume Properties
  Accessible surface: 348.791  Positive charged surface: 213.431  Negative charged surface: 135.36  Volume: 146.5
  Hydrophobic surface: 153.437  Hydrophilic surface: 195.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03287381
PUBCHEM-ZINC05498203