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


PUBCHEM-ZINC04532604

 MMsINC code: MMs03130324
Type: Neutral
Formula: C22H30O3
SMILES:   O(C(=O)C)C1CC2CCC3C(CCc4c3cccc4OC)C2(CC1)C
InChI:   InChI=1/C22H30O3/c1-14(23)25-16-11-12-22(2)15(13-16)7-8-18-17-5-4-6-21(24-3)19(17)9-10-20(18)22/h4-6,15-16,18,20H,7-13H2,1-3H3/t15-,16+,18+,20+,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)=112.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -6.07746  SlogP: 4.87307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123784  Sterimol/B1: 3.06423  Sterimol/B2: 3.78284  Sterimol/B3: 5.21599
  Sterimol/B4: 5.50445  Sterimol/L: 17.0539 
 
 Surface and Volume Properties
  Accessible surface: 576.229  Positive charged surface: 415.745  Negative charged surface: 160.485  Volume: 349.125
  Hydrophobic surface: 524.447  Hydrophilic surface: 51.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.