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


NCID-ZINC04896791

 MMsINC code: MMs02413832
Type: Neutral
Formula: C29H46O
SMILES:   O=C1CCC2(C3C(C4CCC(C(\C=C/C(C(C)C)CC)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8-/t20-,21+,24+,25-,26-,27+,28+,29+/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)=233.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.686 g/mol  logS: -11.6773  SlogP: 8.009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106322  Sterimol/B1: 2.23308  Sterimol/B2: 3.95378  Sterimol/B3: 5.12981
  Sterimol/B4: 6.34837  Sterimol/L: 18.3303 
 
 Surface and Volume Properties
  Accessible surface: 665.712  Positive charged surface: 456.565  Negative charged surface: 209.147  Volume: 450
  Hydrophobic surface: 509.013  Hydrophilic surface: 156.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.