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


NCID-ZINC04723143

 MMsINC code: MMs02398132
Type: Neutral
Formula: C22H30O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C(=O)C
InChI:   InChI=1/C22H30O4/c1-13(23)19(25)22(26)11-8-18-16-5-4-14-12-15(24)6-9-20(14,2)17(16)7-10-21(18,22)3/h12,16-18,26H,4-11H2,1-3H3/t16-,17+,18+,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)=149.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -5.13413  SlogP: 3.4075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129536  Sterimol/B1: 2.4458  Sterimol/B2: 3.28453  Sterimol/B3: 4.52205
  Sterimol/B4: 6.68122  Sterimol/L: 16.3126 
 
 Surface and Volume Properties
  Accessible surface: 551.102  Positive charged surface: 357.349  Negative charged surface: 193.753  Volume: 348.625
  Hydrophobic surface: 406.547  Hydrophilic surface: 144.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.