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


PUBCHEM-ZINC04532085

 MMsINC code: MMs03130118
Type: Neutral
Formula: C25H40O4
SMILES:   OC1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(C)C(=O)CC3C2(CC1)C
InChI:   InChI=1/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-21,26H,5-14H2,1-4H3/t15-,16+,17+,18-,19-,20+,21-,24+,25-/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)=164.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.591 g/mol  logS: -5.94347  SlogP: 4.7745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.056449  Sterimol/B1: 2.21667  Sterimol/B2: 3.62741  Sterimol/B3: 3.71292
  Sterimol/B4: 6.45418  Sterimol/L: 21.0772 
 
 Surface and Volume Properties
  Accessible surface: 647.194  Positive charged surface: 492.346  Negative charged surface: 154.848  Volume: 411.625
  Hydrophobic surface: 492.641  Hydrophilic surface: 154.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.