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


VITASM-ZINC04723281

 MMsINC code: MMs03960478
Type: Neutral
Formula: C13H12N2O4
SMILES:   O=C/1N(CC)C(=O)N\C\1=C/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H12N2O4/c1-2-15-11(16)10(14-13(15)19)7-8-3-5-9(6-4-8)12(17)18/h3-7H,2H2,1H3,(H,14,19)(H,17,18)/b10-7+

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)=38.3184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -2.67037  SlogP: 1.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412518  Sterimol/B1: 2.35818  Sterimol/B2: 2.48065  Sterimol/B3: 3.42649
  Sterimol/B4: 6.6402  Sterimol/L: 13.8141 
 
 Surface and Volume Properties
  Accessible surface: 467.921  Positive charged surface: 280.88  Negative charged surface: 187.042  Volume: 233.375
  Hydrophobic surface: 254.801  Hydrophilic surface: 213.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs03960479
VITASM-ZINC04723281