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


PUBCHEM-ZINC02522497

 MMsINC code: MMs02893319
Type: Ionized
Formula: C10H16NO4-
SMILES:   O=C([O-])C1[NH2+]CC(C(C)C)C1CC(=O)[O-]
InChI:   InChI=1/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/p-1/t6-,7-,9+/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)=34.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.38674  SlogP: -3.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229312  Sterimol/B1: 3.08318  Sterimol/B2: 3.62406  Sterimol/B3: 4.00959
  Sterimol/B4: 5.65722  Sterimol/L: 10.286 
 
 Surface and Volume Properties
  Accessible surface: 395.643  Positive charged surface: 242.74  Negative charged surface: 152.903  Volume: 202.875
  Hydrophobic surface: 171.172  Hydrophilic surface: 224.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02893318
PUBCHEM-ZINC02522497