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


PUBCHEM-ZINC05751867

 MMsINC code: MMs03371139
Type: Neutral
Formula: C27H34O2
SMILES:   O1c2c(C3=C(CCC(C3)C)C1(C)C)c(O)cc(c2)C(CCCc1ccccc1)C
InChI:   InChI=1/C27H34O2/c1-18-13-14-23-22(15-18)26-24(28)16-21(17-25(26)29-27(23,3)4)19(2)9-8-12-20-10-6-5-7-11-20/h5-7,10-11,16-19,28H,8-9,12-15H2,1-4H3/t18-,19+/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)=114.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.567 g/mol  logS: -8.18388  SlogP: 7.26317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525799  Sterimol/B1: 2.226  Sterimol/B2: 3.32801  Sterimol/B3: 4.83661
  Sterimol/B4: 8.80681  Sterimol/L: 20.6108 
 
 Surface and Volume Properties
  Accessible surface: 715.587  Positive charged surface: 490.949  Negative charged surface: 224.637  Volume: 419
  Hydrophobic surface: 598.869  Hydrophilic surface: 116.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.