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


CHEMBRIDGE-ZINC02885125

 MMsINC code: MMs00735477
Type: Neutral
Formula: C17H20N2O4
SMILES:   O1C2(CCC(C)(C2(C)C)C1=O)C(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C17H20N2O4/c1-15(2)16(3)9-10-17(15,23-14(16)22)13(21)19-18-12(20)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,18,20)(H,19,21)/t16-,17+/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)=111.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.48845  SlogP: 1.5695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620207  Sterimol/B1: 2.17495  Sterimol/B2: 2.77917  Sterimol/B3: 5.29157
  Sterimol/B4: 5.44494  Sterimol/L: 17.0896 
 
 Surface and Volume Properties
  Accessible surface: 544.966  Positive charged surface: 303.835  Negative charged surface: 241.13  Volume: 299.125
  Hydrophobic surface: 366.161  Hydrophilic surface: 178.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.