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


PUBCHEM-ZINC06023121

 MMsINC code: MMs03498385
Type: Tautomer
Formula: C20H28O4
SMILES:   OC1=C(C(C)C)C(=O)C2=C(C1=O)C1(C(C(CCC1)(C)C)C(O)C2)C
InChI:   InChI=1/C20H28O4/c1-10(2)13-15(22)11-9-12(21)18-19(3,4)7-6-8-20(18,5)14(11)17(24)16(13)23/h10,12,18,21,23H,6-9H2,1-5H3/t12-,18+,20+/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)=173.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -5.25733  SlogP: 3.5001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127613  Sterimol/B1: 2.89387  Sterimol/B2: 3.59526  Sterimol/B3: 4.85707
  Sterimol/B4: 5.4222  Sterimol/L: 14.3537 
 
 Surface and Volume Properties
  Accessible surface: 523.399  Positive charged surface: 369.054  Negative charged surface: 154.345  Volume: 325.25
  Hydrophobic surface: 337.75  Hydrophilic surface: 185.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03498384
PUBCHEM-ZINC06023121