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


AURORAFEINCHEMIE-ZINC04712463

 MMsINC code: MMs00470325
Type: Neutral
Formula: C21H34O4
SMILES:   O(C=O)C1(CCC2C(CCCC2(C)C)(C)C1CC\C(=C/C(O)=O)\C)C
InChI:   InChI=1/C21H34O4/c1-15(13-18(23)24)7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,5)25-14-22/h13-14,16-17H,6-12H2,1-5H3,(H,23,24)/b15-13+/t16-,17+,20-,21+/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)=139.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -6.3016  SlogP: 4.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133436  Sterimol/B1: 2.66695  Sterimol/B2: 3.15239  Sterimol/B3: 4.74914
  Sterimol/B4: 7.84663  Sterimol/L: 16.0164 
 
 Surface and Volume Properties
  Accessible surface: 576.315  Positive charged surface: 373.512  Negative charged surface: 202.803  Volume: 360
  Hydrophobic surface: 360.407  Hydrophilic surface: 215.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00470326
AURORAFEINCHEMIE-ZINC04712463