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


PUBCHEM-ZINC05114389

 MMsINC code: MMs03202486
Type: Tautomer
Formula: C15H22O4
SMILES:   OC1C(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChI:   InChI=1/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,18-19H,6-7H2,1-4H3/t10-,14+/m0/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)=43.1682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -3.05093  SlogP: 2.3298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425276  Sterimol/B1: 2.46905  Sterimol/B2: 3.84703  Sterimol/B3: 4.77962
  Sterimol/B4: 5.49937  Sterimol/L: 15.0794 
 
 Surface and Volume Properties
  Accessible surface: 523.093  Positive charged surface: 350.975  Negative charged surface: 172.118  Volume: 267.625
  Hydrophobic surface: 347.289  Hydrophilic surface: 175.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03202485
PUBCHEM-ZINC05114389