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


NCID-ZINC04804278

 MMsINC code: MMs02408556
Type: Neutral
Formula: C22H34O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CCC(O)=O
InChI:   InChI=1/C22H34O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3,15-18,23,26H,4-13H2,1-2H3,(H,24,25)/t15-,16+,17-,18-,20-,21-,22+/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)=126.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -3.69626  SlogP: 3.906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12429  Sterimol/B1: 2.80193  Sterimol/B2: 3.77983  Sterimol/B3: 4.66046
  Sterimol/B4: 5.32032  Sterimol/L: 17.4281 
 
 Surface and Volume Properties
  Accessible surface: 574.76  Positive charged surface: 407.779  Negative charged surface: 166.981  Volume: 360.25
  Hydrophobic surface: 359.388  Hydrophilic surface: 215.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02408557
NCID-ZINC04804278