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


AURORAFEINCHEMIE-ZINC03844000

 MMsINC code: MMs00456858
Type: Neutral
Formula: C22H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC=C
InChI:   InChI=1/C22H34O2/c1-4-10-22(24)13-9-19-17-6-5-15-14-16(23)7-11-20(15,2)18(17)8-12-21(19,22)3/h4-5,16-19,23-24H,1,6-14H2,2-3H3/t16-,17-,18+,19-,20+,21-,22+/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)=138.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -4.30833  SlogP: 4.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131049  Sterimol/B1: 2.27752  Sterimol/B2: 3.02064  Sterimol/B3: 5.51588
  Sterimol/B4: 5.69865  Sterimol/L: 16.3753 
 
 Surface and Volume Properties
  Accessible surface: 551.346  Positive charged surface: 396.273  Negative charged surface: 155.072  Volume: 350.5
  Hydrophobic surface: 398.848  Hydrophilic surface: 152.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.