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


IBS-ZINC02083398

 MMsINC code: MMs01781781
Type: Neutral
Formula: C30H50O2
SMILES:   OC1CCC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)CO)C)C1(C)C)C
InChI:   InChI=1/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22+,23-,24-,25-,27-,28+,29+,30-/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)=337.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -9.55494  SlogP: 6.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170959  Sterimol/B1: 2.64138  Sterimol/B2: 3.45921  Sterimol/B3: 5.85566
  Sterimol/B4: 6.61612  Sterimol/L: 15.3849 
 
 Surface and Volume Properties
  Accessible surface: 622.47  Positive charged surface: 452.1  Negative charged surface: 170.37  Volume: 465.875
  Hydrophobic surface: 446.802  Hydrophilic surface: 175.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.