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


AURORAFEINCHEMIE-ZINC04073550

 MMsINC code: MMs00466440
Type: Neutral
Formula: C26H34O
SMILES:   O=C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C/c1ccccc1
InChI:   InChI=1/C26H34O/c1-25-14-7-6-10-20(25)11-12-21-22(25)13-15-26(2)23(21)17-19(24(26)27)16-18-8-4-3-5-9-18/h3-5,8-9,16,20-23H,6-7,10-15,17H2,1-2H3/b19-16-/t20-,21-,22+,23-,25+,26+/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)=130.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.557 g/mol  logS: -8.59971  SlogP: 6.6818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102564  Sterimol/B1: 3.20537  Sterimol/B2: 3.53807  Sterimol/B3: 5.12702
  Sterimol/B4: 5.35743  Sterimol/L: 17.9712 
 
 Surface and Volume Properties
  Accessible surface: 606.893  Positive charged surface: 419.892  Negative charged surface: 187.001  Volume: 386.25
  Hydrophobic surface: 561.347  Hydrophilic surface: 45.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.