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


PUBCHEM-ZINC04789383

 MMsINC code: MMs03171594
Type: Neutral
Formula: C23H36O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,14,17-21,24H,6-13H2,1-4H3/t14-,17-,18+,19+,20-,21+,22-,23+/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)=155.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.538 g/mol  logS: -5.89214  SlogP: 4.8779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871787  Sterimol/B1: 3.1327  Sterimol/B2: 3.7623  Sterimol/B3: 3.82351
  Sterimol/B4: 5.40402  Sterimol/L: 17.7584 
 
 Surface and Volume Properties
  Accessible surface: 588.419  Positive charged surface: 435.137  Negative charged surface: 153.283  Volume: 372.25
  Hydrophobic surface: 465.518  Hydrophilic surface: 122.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.