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


NCID-ZINC01599871

 MMsINC code: MMs02253078
Type: Neutral
Formula: C10H14O4
SMILES:   OC(=O)C(CC#CCCCC)C(O)=O
InChI:   InChI=1/C10H14O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-4,7H2,1H3,(H,11,12)(H,13,14)

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)=-9.58009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -2.01533  SlogP: 1.35551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382649  Sterimol/B1: 2.75449  Sterimol/B2: 3.25259  Sterimol/B3: 3.39384
  Sterimol/B4: 4.66178  Sterimol/L: 15.3949 
 
 Surface and Volume Properties
  Accessible surface: 441.422  Positive charged surface: 305.268  Negative charged surface: 136.154  Volume: 196.5
  Hydrophobic surface: 224.633  Hydrophilic surface: 216.789
 
 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


MMs02253079
NCID-ZINC01599871