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


AURORAFEINCHEMIE-ZINC03849922

 MMsINC code: MMs00457171
Type: Neutral
Formula: C23H36O2
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=CC1)CC)CC3)C
InChI:   InChI=1/C23H36O2/c1-5-16-10-12-22(3)17(14-16)6-7-18-19-8-9-21(25-15(2)24)23(19,4)13-11-20(18)22/h10,17-21H,5-9,11-14H2,1-4H3/t17-,18-,19+,20+,21-,22-,23-/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)=117.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.539 g/mol  logS: -6.92335  SlogP: 5.9071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154783  Sterimol/B1: 3.22539  Sterimol/B2: 4.0304  Sterimol/B3: 4.25608
  Sterimol/B4: 6.69729  Sterimol/L: 16.2745 
 
 Surface and Volume Properties
  Accessible surface: 588.506  Positive charged surface: 425.458  Negative charged surface: 163.048  Volume: 368
  Hydrophobic surface: 494.076  Hydrophilic surface: 94.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.