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


ASINEX-ZINC06678493

 MMsINC code: MMs00442679
Type: Neutral
Formula: C12H16O4
SMILES:   O(C)c1ccc(cc1C)C(O)CCC(O)=O
InChI:   InChI=1/C12H16O4/c1-8-7-9(3-5-11(8)16-2)10(13)4-6-12(14)15/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,15)/t10-/m1/s1

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)=40.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -1.44628  SlogP: 1.99732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819013  Sterimol/B1: 2.26099  Sterimol/B2: 3.5854  Sterimol/B3: 4.03115
  Sterimol/B4: 6.11122  Sterimol/L: 14.8956 
 
 Surface and Volume Properties
  Accessible surface: 456.224  Positive charged surface: 314.622  Negative charged surface: 141.602  Volume: 219.875
  Hydrophobic surface: 316.19  Hydrophilic surface: 140.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00442680
ASINEX-ZINC06678493