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


PUBCHEM-ZINC06308546

 MMsINC code: MMs03669247
Type: Ionized
Formula: C20H23N2O6-
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CC\C(=N/CC(=O)[O-])\C1C(=O)CCCC1=O
InChI:   InChI=1/C20H24N2O6/c1-20(2)8-15(25)19-12(22-28-16(19)9-20)7-6-11(21-10-17(26)27)18-13(23)4-3-5-14(18)24/h18H,3-10H2,1-2H3,(H,26,27)/p-1/b21-11+

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)=57.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.412 g/mol  logS: -3.07297  SlogP: 0.89144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798284  Sterimol/B1: 3.74219  Sterimol/B2: 3.96271  Sterimol/B3: 4.291
  Sterimol/B4: 6.48171  Sterimol/L: 16.1793 
 
 Surface and Volume Properties
  Accessible surface: 615.086  Positive charged surface: 350.289  Negative charged surface: 264.797  Volume: 354.875
  Hydrophobic surface: 383.626  Hydrophilic surface: 231.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03669245
PUBCHEM-ZINC06308546