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


PUBCHEM-ZINC04654840

 MMsINC code: MMs03147403
Type: Neutral
Formula: C30H44O2
SMILES:   O=C1c2c(cccc2)C(=O)C=C1C\C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C
InChI:   InChI=1/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24+/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)=79.5961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.68 g/mol  logS: -12.0531  SlogP: 8.7675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0204946  Sterimol/B1: 2.93759  Sterimol/B2: 4.41145  Sterimol/B3: 4.88998
  Sterimol/B4: 6.11567  Sterimol/L: 27.5667 
 
 Surface and Volume Properties
  Accessible surface: 863.661  Positive charged surface: 587.401  Negative charged surface: 276.261  Volume: 493
  Hydrophobic surface: 707.414  Hydrophilic surface: 156.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.