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


NCID-ZINC04803406

 MMsINC code: MMs02407992
Type: Neutral
Formula: C22H32O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)C)C4(CC3)C)C(CC2=C1)C)C
InChI:   InChI=1/C22H32O2/c1-13-11-15-12-16(24)7-9-21(15,3)19-8-10-22(4)17(14(2)23)5-6-18(22)20(13)19/h12-13,17-20H,5-11H2,1-4H3/t13-,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)=206.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -6.53082  SlogP: 4.9695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.294301  Sterimol/B1: 2.46479  Sterimol/B2: 3.4634  Sterimol/B3: 4.64294
  Sterimol/B4: 8.75001  Sterimol/L: 12.5451 
 
 Surface and Volume Properties
  Accessible surface: 502.883  Positive charged surface: 340.518  Negative charged surface: 162.365  Volume: 337.75
  Hydrophobic surface: 394.118  Hydrophilic surface: 108.765
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.