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


IBS-ZINC02113324

 MMsINC code: MMs01788108
Type: Neutral
Formula: C27H42O
SMILES:   O=C1CCC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)C=CC2=C1)C
InChI:   InChI=1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23+,24+,25+,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)=146.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.632 g/mol  logS: -10.6597  SlogP: 7.3729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0904263  Sterimol/B1: 3.80815  Sterimol/B2: 3.89474  Sterimol/B3: 4.99106
  Sterimol/B4: 5.66342  Sterimol/L: 19.8111 
 
 Surface and Volume Properties
  Accessible surface: 661.393  Positive charged surface: 457.836  Negative charged surface: 203.557  Volume: 419.625
  Hydrophobic surface: 518.571  Hydrophilic surface: 142.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.