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


IBS-ZINC03882974

 MMsINC code: MMs01872036
Type: Ionized
Formula: C14H23N2O5-
SMILES:   O=C(NC(CC(=O)NC(=O)C(C)(C)C)C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C14H24N2O5/c1-13(2,3)11(20)15-8(10(18)19)7-9(17)16-12(21)14(4,5)6/h8H,7H2,1-6H3,(H,15,20)(H,18,19)(H,16,17,21)/p-1/t8-/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)=26.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -1.68654  SlogP: -0.6538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148322  Sterimol/B1: 2.2818  Sterimol/B2: 3.21388  Sterimol/B3: 4.09281
  Sterimol/B4: 8.96134  Sterimol/L: 12.6919 
 
 Surface and Volume Properties
  Accessible surface: 527.532  Positive charged surface: 314.715  Negative charged surface: 212.818  Volume: 291.875
  Hydrophobic surface: 287.878  Hydrophilic surface: 239.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01872035
IBS-ZINC03882974