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


NCID-ZINC05410190

 MMsINC code: MMs02459918
Type: Neutral
Formula: C30H50O3
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CC(O)C4(CCC23C)C)(C)C)C)C1(CO)C)C
InChI:   InChI=1/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26-,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)=255.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.727 g/mol  logS: -7.71201  SlogP: 6.1121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185364  Sterimol/B1: 2.47591  Sterimol/B2: 3.16512  Sterimol/B3: 5.23883
  Sterimol/B4: 7.95809  Sterimol/L: 14.4288 
 
 Surface and Volume Properties
  Accessible surface: 644.464  Positive charged surface: 492.101  Negative charged surface: 152.364  Volume: 476.75
  Hydrophobic surface: 439.274  Hydrophilic surface: 205.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.