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


AURORAFEINCHEMIE-ZINC06660094

 MMsINC code: MMs00477234
Type: Tautomer
Formula: C14H20O5
SMILES:   OC=1CC(C)(C)C(C(OC)=O)C(=O)C=1C(=O)CCC
InChI:   InChI=1/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h11,16H,5-7H2,1-4H3/t11-/m0/s1

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)=56.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.309 g/mol  logS: -2.5947  SlogP: 1.9559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126259  Sterimol/B1: 3.8139  Sterimol/B2: 4.02776  Sterimol/B3: 4.77135
  Sterimol/B4: 5.67309  Sterimol/L: 13.7009 
 
 Surface and Volume Properties
  Accessible surface: 487.043  Positive charged surface: 328.463  Negative charged surface: 158.579  Volume: 256.25
  Hydrophobic surface: 324.986  Hydrophilic surface: 162.057
 
 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:  
   
Parent related molecule:


MMs00477233
AURORAFEINCHEMIE-ZINC06660094