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


CHEMSTAR-ZINC04091751

MMsINC code: MMs01102095

Type: Neutral
Formula: C15H22N2O5
SMILES:   O(Cc1ccccc1)CC(N)C(=O)NC(C(O)C)C(OC)=O
InChI:   InChI=1/C15H22N2O5/c1-10(18)13(15(20)21-2)17-14(19)12(16)9-22-8-11-6-4-3-5-7-11/h3-7,10,12-13,18H,8-9,16H2,1-2H3,(H,17,19)/t10-,12-,13-/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)=95.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -1.89785  SlogP: -0.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448473  Sterimol/B1: 2.2164  Sterimol/B2: 2.79702  Sterimol/B3: 4.13026
  Sterimol/B4: 7.53482  Sterimol/L: 17.7439 
 
 Surface and Volume Properties
  Accessible surface: 593.255  Positive charged surface: 419.95  Negative charged surface: 173.305  Volume: 298.25
  Hydrophobic surface: 416.266  Hydrophilic surface: 176.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules


MMs01102096
CHEMSTAR-ZINC04091751