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


CHEMSTAR-ZINC01320439

 MMsINC code: MMs01078335
Type: Neutral
Formula: C28H29NO3
SMILES:   OC1(c2c(N(Cc3cc(ccc3C)C)C1=O)cccc2)CC(=O)c1ccc(cc1)CCC
InChI:   InChI=1/C28H29NO3/c1-4-7-21-12-14-22(15-13-21)26(30)17-28(32)24-8-5-6-9-25(24)29(27(28)31)18-23-16-19(2)10-11-20(23)3/h5-6,8-16,32H,4,7,17-18H2,1-3H3/t28-/m1/s1

Download   format file 
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)=116.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -7.60211  SlogP: 5.84121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125174  Sterimol/B1: 3.80404  Sterimol/B2: 4.33188  Sterimol/B3: 5.09385
  Sterimol/B4: 7.637  Sterimol/L: 17.954 
 
 Surface and Volume Properties
  Accessible surface: 726.534  Positive charged surface: 437.521  Negative charged surface: 289.013  Volume: 434.125
  Hydrophobic surface: 627.124  Hydrophilic surface: 99.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.