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


PUBCHEM-ZINC05221281

 MMsINC code: MMs03225013
Type: Neutral
Formula: C31H48O4
SMILES:   OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(OC)=O)C)=C
C3=O)C)C
InChI:   InChI=1/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23+,24-,27-,28+,29-,30+,31-/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)=363.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.721 g/mol  logS: -7.90986  SlogP: 6.501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986216  Sterimol/B1: 2.27508  Sterimol/B2: 4.73294  Sterimol/B3: 5.34074
  Sterimol/B4: 5.59955  Sterimol/L: 19.1857 
 
 Surface and Volume Properties
  Accessible surface: 691.776  Positive charged surface: 499.783  Negative charged surface: 191.992  Volume: 489.625
  Hydrophobic surface: 513.632  Hydrophilic surface: 178.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.