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


CHEMDIV-ZINC03913405

 MMsINC code: MMs00921399
Type: Ionized
Formula: C9H17N2O4-
SMILES:   OC(C(N)C(=O)NC(C(C)C)C(=O)[O-])C
InChI:   InChI=1/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/p-1/t5-,6-,7+/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)=49.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.245 g/mol  logS: -0.56618  SlogP: -2.4148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157619  Sterimol/B1: 2.15738  Sterimol/B2: 3.3593  Sterimol/B3: 4.65806
  Sterimol/B4: 5.63122  Sterimol/L: 12.0133 
 
 Surface and Volume Properties
  Accessible surface: 421.082  Positive charged surface: 257.174  Negative charged surface: 163.909  Volume: 207.625
  Hydrophobic surface: 188.009  Hydrophilic surface: 233.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00921398
CHEMDIV-ZINC03913405