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


CHEMBRIDGE-ZINC00998981

 MMsINC code: MMs00651371
Type: Neutral
Formula: C25H29NO4
SMILES:   o1c(ccc1COc1ccc(cc1)C(C)(C)C)C(=O)NCCc1ccccc1OC
InChI:   InChI=1/C25H29NO4/c1-25(2,3)19-9-11-20(12-10-19)29-17-21-13-14-23(30-21)24(27)26-16-15-18-7-5-6-8-22(18)28-4/h5-14H,15-17H2,1-4H3,(H,26,27)

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)=105.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -7.15311  SlogP: 5.40357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498867  Sterimol/B1: 1.9903  Sterimol/B2: 3.99544  Sterimol/B3: 5.20265
  Sterimol/B4: 8.67735  Sterimol/L: 22.8001 
 
 Surface and Volume Properties
  Accessible surface: 765.691  Positive charged surface: 502.456  Negative charged surface: 263.235  Volume: 415.125
  Hydrophobic surface: 640.935  Hydrophilic surface: 124.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.