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


PUBCHEM-ZINC05820034

 MMsINC code: MMs03399054
Type: Neutral
Formula: C20H32O3
SMILES:   O1C(C\C=C\CCCCC)C1C\C=C\C\C=C/CCCC(O)=O
InChI:   InChI=1/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9+,13-10+/t18-,19+/m0/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)=41.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -5.26908  SlogP: 5.4279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181393  Sterimol/B1: 3.28837  Sterimol/B2: 3.39395  Sterimol/B3: 4.00358
  Sterimol/B4: 4.02921  Sterimol/L: 26.5315 
 
 Surface and Volume Properties
  Accessible surface: 723.426  Positive charged surface: 516.765  Negative charged surface: 206.66  Volume: 358.375
  Hydrophobic surface: 515.852  Hydrophilic surface: 207.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03399055
PUBCHEM-ZINC05820034