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


PUBCHEM-ZINC05821056

 MMsINC code: MMs03400079
Type: Ionized
Formula: C21H35O4-
SMILES:   O=C1CCC(\C=C\C(O)(CCCCC)C)C1CCCCCCC(=O)[O-]
InChI:   InChI=1/C21H36O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h14,16-18,25H,3-13,15H2,1-2H3,(H,23,24)/p-1/b16-14+/t17-,18+,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)=24.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.507 g/mol  logS: -4.45992  SlogP: 3.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348376  Sterimol/B1: 2.82342  Sterimol/B2: 4.39419  Sterimol/B3: 4.49672
  Sterimol/B4: 7.9081  Sterimol/L: 22.6919 
 
 Surface and Volume Properties
  Accessible surface: 718.387  Positive charged surface: 518.178  Negative charged surface: 200.21  Volume: 381
  Hydrophobic surface: 517.059  Hydrophilic surface: 201.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs03400078
PUBCHEM-ZINC05821056