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


IBS-ZINC04074001

 MMsINC code: MMs01878535
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+/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)=253.07 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: 0.161437  Sterimol/B1: 2.81635  Sterimol/B2: 3.41989  Sterimol/B3: 5.76142
  Sterimol/B4: 7.40287  Sterimol/L: 15.5141 
 
 Surface and Volume Properties
  Accessible surface: 644.86  Positive charged surface: 466.245  Negative charged surface: 178.615  Volume: 471.875
  Hydrophobic surface: 473.929  Hydrophilic surface: 170.931
 
 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.