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


SIAL-ZINC04492866

 MMsINC code: MMs03916162
Type: Neutral
Formula: C28H44O
SMILES:   OC1C\C(=C/C=C\2/C3CCC(C(\C=C\C(C(C)C)C)C)C3(CCC/2)C)\C(CC1)=
C
InChI:   InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27+,28-/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)=141.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -10.1231  SlogP: 7.641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126039  Sterimol/B1: 3.2366  Sterimol/B2: 4.53631  Sterimol/B3: 6.16653
  Sterimol/B4: 6.66937  Sterimol/L: 18.004 
 
 Surface and Volume Properties
  Accessible surface: 708.114  Positive charged surface: 503.063  Negative charged surface: 205.051  Volume: 449.125
  Hydrophobic surface: 536.341  Hydrophilic surface: 171.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.