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


SIAL-ZINC05294841

 MMsINC code: MMs03927668
Type: Tautomer
Formula: C31H50O2
SMILES:   O=C1/C(/CC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)C)C)C)C1(C)C)C)
=C\O
InChI:   InChI=1/C31H50O2/c1-19(2)21-11-13-28(5)15-16-30(7)22(25(21)28)9-10-24-29(6)17-20(18-32)26(33)27(3,4)23(29)12-14-31(24,30)8/h18-19,21-25,32H,9-17H2,1-8H3/b20-18+/t21-,22-,23-,24-,25-,28-,29-,30+,31-/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)=317.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.739 g/mol  logS: -11.7725  SlogP: 8.3647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139889  Sterimol/B1: 2.57322  Sterimol/B2: 3.99812  Sterimol/B3: 5.79055
  Sterimol/B4: 6.95903  Sterimol/L: 16.3677 
 
 Surface and Volume Properties
  Accessible surface: 660.341  Positive charged surface: 447.681  Negative charged surface: 212.66  Volume: 480.75
  Hydrophobic surface: 475.321  Hydrophilic surface: 185.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03927667
SIAL-ZINC05294841