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


NCID-ZINC05081075

 MMsINC code: MMs02437513
Type: Neutral
Formula: C31H48O4
SMILES:   OC1CC2(C=3C(CCC2(C)C1C(CCC=C(C)C)C(OC)=O)C1(C(CC=3)C(C)(C)C(
=O)CC1)C)C
InChI:   InChI=1/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21+,23+,24-,26-,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)=228.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.721 g/mol  logS: -6.96341  SlogP: 6.6671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902678  Sterimol/B1: 2.39367  Sterimol/B2: 3.53904  Sterimol/B3: 5.37955
  Sterimol/B4: 9.92683  Sterimol/L: 16.7797 
 
 Surface and Volume Properties
  Accessible surface: 744.942  Positive charged surface: 526.579  Negative charged surface: 218.363  Volume: 503.375
  Hydrophobic surface: 569.834  Hydrophilic surface: 175.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.