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


CHEMDIV-ZINC04270632

 MMsINC code: MMs00932943
Type: Neutral
Formula: C21H30N2O7
SMILES:   O(Cc1ccccc1)C(=O)NC(CCC(OC)=O)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C21H30N2O7/c1-14(2)12-17(20(26)29-4)22-19(25)16(10-11-18(24)28-3)23-21(27)30-13-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3,(H,22,25)(H,23,27)/t16-,17+/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)=76.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.478 g/mol  logS: -4.23985  SlogP: 2.2049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131821  Sterimol/B1: 2.17773  Sterimol/B2: 4.70946  Sterimol/B3: 8.14269
  Sterimol/B4: 9.10321  Sterimol/L: 19.5952 
 
 Surface and Volume Properties
  Accessible surface: 762.841  Positive charged surface: 543.016  Negative charged surface: 219.825  Volume: 404.875
  Hydrophobic surface: 573.42  Hydrophilic surface: 189.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.