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


PUBCHEM-ZINC06778009

 MMsINC code: MMs03858331
Type: Ionized
Formula: C20H29O3-
SMILES:   O1C(CCC(=O)[O-])C1C\C=C/C=C\C=C\C\C=C\CCCCC
InChI:   InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/p-1/b7-6+,10-9+,12-11-,14-13-/t18-,19+/m1/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)=21.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.449 g/mol  logS: -6.89841  SlogP: 3.8692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230356  Sterimol/B1: 2.36491  Sterimol/B2: 3.19965  Sterimol/B3: 4.47654
  Sterimol/B4: 7.70148  Sterimol/L: 24.3596 
 
 Surface and Volume Properties
  Accessible surface: 714.628  Positive charged surface: 472.672  Negative charged surface: 241.956  Volume: 354.875
  Hydrophobic surface: 535.274  Hydrophilic surface: 179.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03858330
PUBCHEM-ZINC06778009