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


PUBCHEM-ZINC03870754

 MMsINC code: MMs03079856
Type: Ionized
Formula: C11H16N2O3
SMILES:   OC1C([NH2+]C(CO)C1[O-])c1ccc(N)cc1
InChI:   InChI=1/C11H15N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-14,16H,5,12H2/q-1/p+1/t8-,9-,10+,11-/m0/s1

Download   format file 
Drug Similarity  |  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)=45.3905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -0.43461  SlogP: -1.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154451  Sterimol/B1: 2.41027  Sterimol/B2: 3.99207  Sterimol/B3: 4.72189
  Sterimol/B4: 5.42422  Sterimol/L: 12.5246 
 
 Surface and Volume Properties
  Accessible surface: 430.484  Positive charged surface: 292.398  Negative charged surface: 138.086  Volume: 212.625
  Hydrophobic surface: 227.328  Hydrophilic surface: 203.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03079855
PUBCHEM-ZINC03870754