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


ACROSORGANICS-ZINC04175414

 MMsINC code: MMs00016658
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC2C(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CC2=O)(CC1)C
InChI:   InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23-,24-,26-,27-/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)=166.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -9.60872  SlogP: 6.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058173  Sterimol/B1: 2.12043  Sterimol/B2: 4.08705  Sterimol/B3: 4.56141
  Sterimol/B4: 5.45676  Sterimol/L: 21.1917 
 
 Surface and Volume Properties
  Accessible surface: 674.958  Positive charged surface: 501.371  Negative charged surface: 173.588  Volume: 435.375
  Hydrophobic surface: 508.053  Hydrophilic surface: 166.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.