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


CHEMDIV-ZINC01746846

 MMsINC code: MMs00867608
Type: Neutral
Formula: C33H37NO3
SMILES:   O(CC(=O)NC(c1c2c(ccc1O)cccc2)c1ccccc1)c1ccc(cc1)C(CC(C)(C)C)
(C)C
InChI:   InChI=1/C33H37NO3/c1-32(2,3)22-33(4,5)25-16-18-26(19-17-25)37-21-29(36)34-31(24-12-7-6-8-13-24)30-27-14-10-9-11-23(27)15-20-28(30)35/h6-20,31,35H,21-22H2,1-5H3,(H,34,36)/t31-/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)=259.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.663 g/mol  logS: -10.74  SlogP: 7.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748587  Sterimol/B1: 3.62645  Sterimol/B2: 5.7838  Sterimol/B3: 6.03703
  Sterimol/B4: 6.1147  Sterimol/L: 21.6425 
 
 Surface and Volume Properties
  Accessible surface: 815.516  Positive charged surface: 478  Negative charged surface: 328.419  Volume: 505.125
  Hydrophobic surface: 675.219  Hydrophilic surface: 140.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.