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


NCID-ZINC01593423

 MMsINC code: MMs02247788
Type: Neutral
Formula: C32H34O2
SMILES:   OC1(c2c(cccc2-c2ccccc2)C(O)(c2c1ccc1c2cccc1)CCCC)CCCC
InChI:   InChI=1/C32H34O2/c1-3-5-21-31(33)27-18-12-17-26(23-13-8-7-9-14-23)29(27)32(34,22-6-4-2)28-20-19-24-15-10-11-16-25(24)30(28)31/h7-20,33-34H,3-6,21-22H2,1-2H3/t31-,32+/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)=238.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.622 g/mol  logS: -10.2403  SlogP: 8.2954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183391  Sterimol/B1: 2.18112  Sterimol/B2: 4.52061  Sterimol/B3: 4.72508
  Sterimol/B4: 11.0618  Sterimol/L: 14.8606 
 
 Surface and Volume Properties
  Accessible surface: 698.032  Positive charged surface: 441.707  Negative charged surface: 246.933  Volume: 460.25
  Hydrophobic surface: 612.526  Hydrophilic surface: 85.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.