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


OAKWOOD-ZINC02585844

 MMsINC code: MMs02547215
Type: Ionized
Formula: C13H17N2O4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC(=O)[O-])c1cccnc1
InChI:   InChI=1/C13H18N2O4/c1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/p-1/t10-/m1/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)=3.23992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -1.46953  SlogP: 0.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138508  Sterimol/B1: 2.10928  Sterimol/B2: 4.77445  Sterimol/B3: 4.99765
  Sterimol/B4: 6.44833  Sterimol/L: 12.4453 
 
 Surface and Volume Properties
  Accessible surface: 501.851  Positive charged surface: 325.996  Negative charged surface: 175.856  Volume: 254.875
  Hydrophobic surface: 322.428  Hydrophilic surface: 179.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02547214
OAKWOOD-ZINC02585844