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


CHEMBRIDGE-ZINC04818614

 MMsINC code: MMs00790802
Type: Neutral
Formula: C12H15NO4
SMILES:   OC(C)c1cc(NC(=O)CCC(O)=O)ccc1
InChI:   InChI=1/C12H15NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-4,7-8,14H,5-6H2,1H3,(H,13,15)(H,16,17)/t8-/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)=36.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.44488  SlogP: 1.6387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416336  Sterimol/B1: 2.00965  Sterimol/B2: 2.15727  Sterimol/B3: 4.03766
  Sterimol/B4: 5.80007  Sterimol/L: 15.8268 
 
 Surface and Volume Properties
  Accessible surface: 469.414  Positive charged surface: 295.564  Negative charged surface: 173.85  Volume: 225.25
  Hydrophobic surface: 260.795  Hydrophilic surface: 208.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00790803
CHEMBRIDGE-ZINC04818614