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


PUBCHEM-ZINC05821113

 MMsINC code: MMs03400139
Type: Neutral
Formula: C25H34O5
SMILES:   O1c2c(C3C(CCC(=C3)C)C1(C)C)c(OC(=O)CCC(O)=O)cc(c2)CCCCC
InChI:   InChI=1/C25H34O5/c1-5-6-7-8-17-14-20(29-23(28)12-11-22(26)27)24-18-13-16(2)9-10-19(18)25(3,4)30-21(24)15-17/h13-15,18-19H,5-12H2,1-4H3,(H,26,27)/t18-,19-/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)=92.5936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.542 g/mol  logS: -6.24728  SlogP: 5.80037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105131  Sterimol/B1: 4.05885  Sterimol/B2: 4.67718  Sterimol/B3: 6.9368
  Sterimol/B4: 8.28401  Sterimol/L: 17.5352 
 
 Surface and Volume Properties
  Accessible surface: 725.453  Positive charged surface: 501.715  Negative charged surface: 223.738  Volume: 416.75
  Hydrophobic surface: 535.33  Hydrophilic surface: 190.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03400140
PUBCHEM-ZINC05821113