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


PUBCHEM-ZINC00689837

 MMsINC code: MMs02728195
Type: Neutral
Formula: C23H34O5
SMILES:   O(C(=O)C)C1CC2CCC3C4C(CCC3C2(CC1)C)(C)C(CC4=O)C(OC)=O
InChI:   InChI=1/C23H34O5/c1-13(24)28-15-7-9-22(2)14(11-15)5-6-16-17(22)8-10-23(3)18(21(26)27-4)12-19(25)20(16)23/h14-18,20H,5-12H2,1-4H3/t14-,15-,16-,17+,18+,20+,22+,23-/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)=119.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -5.44101  SlogP: 3.929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209731  Sterimol/B1: 2.25576  Sterimol/B2: 4.07748  Sterimol/B3: 4.89928
  Sterimol/B4: 8.59086  Sterimol/L: 15.7277 
 
 Surface and Volume Properties
  Accessible surface: 609.164  Positive charged surface: 437.519  Negative charged surface: 171.645  Volume: 383.375
  Hydrophobic surface: 488.573  Hydrophilic surface: 120.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.