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


AURORAFEINCHEMIE-ZINC04292909

 MMsINC code: MMs00469256
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(=O)C)CC3)C
InChI:   InChI=1/C23H34O3/c1-14(24)16-9-11-22(3)17(13-16)5-6-18-19-7-8-21(26-15(2)25)23(19,4)12-10-20(18)22/h9,17-21H,5-8,10-13H2,1-4H3/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)=124.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -6.11258  SlogP: 5.0861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163735  Sterimol/B1: 2.99389  Sterimol/B2: 3.82725  Sterimol/B3: 4.52819
  Sterimol/B4: 6.14949  Sterimol/L: 16.6853 
 
 Surface and Volume Properties
  Accessible surface: 588.179  Positive charged surface: 398.783  Negative charged surface: 189.396  Volume: 367.5
  Hydrophobic surface: 473.541  Hydrophilic surface: 114.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.