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


CHEMBRIDGE-ZINC05009703

 MMsINC code: MMs00825807
Type: Neutral
Formula: C14H22O4
SMILES:   OC(=O)C1(CC(C)=C(CC1C(O)=O)C)CCCC
InChI:   InChI=1/C14H22O4/c1-4-5-6-14(13(17)18)8-10(3)9(2)7-11(14)12(15)16/h11H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t11-,14+/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)=50.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.326 g/mol  logS: -1.92191  SlogP: 3.0786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300002  Sterimol/B1: 2.61726  Sterimol/B2: 3.50375  Sterimol/B3: 4.69475
  Sterimol/B4: 7.01362  Sterimol/L: 11.5251 
 
 Surface and Volume Properties
  Accessible surface: 469.497  Positive charged surface: 327.025  Negative charged surface: 142.473  Volume: 251.875
  Hydrophobic surface: 305.242  Hydrophilic surface: 164.255
 
 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:  
   

Ions/Tautomers related molecules


MMs00825808
CHEMBRIDGE-ZINC05009703