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


BACHEM-ZINC03913936

 MMsINC code: MMs00484618
Type: Ionized
Formula: C15H25N2O5-
SMILES:   O1C(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)C1C(=O)[O-]
InChI:   InChI=1/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t10-,11-,12-/m0/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)=24.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.374 g/mol  logS: -3.60229  SlogP: -0.8031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0924092  Sterimol/B1: 2.64239  Sterimol/B2: 4.65717  Sterimol/B3: 6.02001
  Sterimol/B4: 6.98989  Sterimol/L: 15.3684 
 
 Surface and Volume Properties
  Accessible surface: 609.588  Positive charged surface: 384.161  Negative charged surface: 225.426  Volume: 309.5
  Hydrophobic surface: 350.321  Hydrophilic surface: 259.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00484617
BACHEM-ZINC03913936