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


BACHEM-ZINC02522597

 MMsINC code: MMs00483387
Type: Ionized
Formula: C10H17N2O5-
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-1/t6-,7-/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)=15.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -1.384  SlogP: -3.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146217  Sterimol/B1: 2.49734  Sterimol/B2: 2.57082  Sterimol/B3: 4.61421
  Sterimol/B4: 7.06298  Sterimol/L: 12.6018 
 
 Surface and Volume Properties
  Accessible surface: 461.037  Positive charged surface: 281.997  Negative charged surface: 179.039  Volume: 224.375
  Hydrophobic surface: 186.364  Hydrophilic surface: 274.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00483386
BACHEM-ZINC02522597