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


AURORAFEINCHEMIE-ZINC04292925

 MMsINC code: MMs00469261
Type: Neutral
Formula: C26H34O2
SMILES:   O(Cc1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C26H34O2/c1-25-14-12-20(27)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)28-17-18-6-4-3-5-7-18/h3-7,16,21-24H,8-15,17H2,1-2H3/t21-,22-,23-,24-,25-,26-/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)=132.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.556 g/mol  logS: -6.57715  SlogP: 6.3701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0770797  Sterimol/B1: 2.69536  Sterimol/B2: 4.67756  Sterimol/B3: 4.79684
  Sterimol/B4: 5.23442  Sterimol/L: 18.7537 
 
 Surface and Volume Properties
  Accessible surface: 637.318  Positive charged surface: 425.951  Negative charged surface: 211.366  Volume: 396.625
  Hydrophobic surface: 557.611  Hydrophilic surface: 79.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.