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


PUBCHEM-ZINC06308581

 MMsINC code: MMs03669273
Type: Ionized
Formula: C22H27N2O6-
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CC(=O)[O-])/CC(CC1=O)(
C)C
InChI:   InChI=1/C22H28N2O6/c1-21(2)7-13(23-11-18(28)29)19(15(26)8-21)14(25)6-5-12-20-16(27)9-22(3,4)10-17(20)30-24-12/h19H,5-11H2,1-4H3,(H,28,29)/p-1/b23-13+/t19-/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)=66.2946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.466 g/mol  logS: -4.10341  SlogP: 1.52754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0666625  Sterimol/B1: 3.77209  Sterimol/B2: 4.09933  Sterimol/B3: 4.1699
  Sterimol/B4: 7.42881  Sterimol/L: 17.1181 
 
 Surface and Volume Properties
  Accessible surface: 684.344  Positive charged surface: 400.361  Negative charged surface: 283.983  Volume: 392.375
  Hydrophobic surface: 413.842  Hydrophilic surface: 270.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03669270
PUBCHEM-ZINC06308581