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


NCID-ZINC04934041

 MMsINC code: MMs02416908
Type: Neutral
Formula: C27H42O4
SMILES:   OC1CC2=CCC3C4CC(=O)C(C(C(=O)CCC(CO)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19-,20-,21+,22-,25+,26-,27-/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)=210.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.629 g/mol  logS: -4.71211  SlogP: 4.7191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0979936  Sterimol/B1: 3.06944  Sterimol/B2: 4.84288  Sterimol/B3: 5.13826
  Sterimol/B4: 7.30938  Sterimol/L: 17.0668 
 
 Surface and Volume Properties
  Accessible surface: 675.96  Positive charged surface: 487.203  Negative charged surface: 188.757  Volume: 438
  Hydrophobic surface: 456.252  Hydrophilic surface: 219.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.