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


ENAMINE-ZINC01762244

 MMsINC code: MMs01244005
Type: Neutral
Formula: C11H14O4
SMILES:   O(C)c1c(cccc1OC)CCC(O)=O
InChI:   InChI=1/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)

Download   format file 
Drug Similarity  |  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)=46.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -1.39843  SlogP: 1.72097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100187  Sterimol/B1: 2.42472  Sterimol/B2: 3.96486  Sterimol/B3: 4.63263
  Sterimol/B4: 5.14302  Sterimol/L: 13.3602 
 
 Surface and Volume Properties
  Accessible surface: 425.78  Positive charged surface: 309.175  Negative charged surface: 116.605  Volume: 203.875
  Hydrophobic surface: 316.849  Hydrophilic surface: 108.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01244006
ENAMINE-ZINC01762244