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


CHEMBLOCK-ZINC04580811

 MMsINC code: MMs00559310
Type: Ionized
Formula: C23H28NO5-
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(=O)[O-]
InChI:   InChI=1/C23H29NO5/c1-6-29-19-12-9-16(13-20(19)28-5)18(14-21(25)26)24-22(27)15-7-10-17(11-8-15)23(2,3)4/h7-13,18H,6,14H2,1-5H3,(H,24,27)(H,25,26)/p-1/t18-/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)=78.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.479 g/mol  logS: -5.88467  SlogP: 3.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114129  Sterimol/B1: 2.44441  Sterimol/B2: 2.51576  Sterimol/B3: 6.67643
  Sterimol/B4: 9.38275  Sterimol/L: 18.7043 
 
 Surface and Volume Properties
  Accessible surface: 716.374  Positive charged surface: 472.092  Negative charged surface: 244.282  Volume: 400.375
  Hydrophobic surface: 521.202  Hydrophilic surface: 195.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00559309
CHEMBLOCK-ZINC04580811