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


ACROSORGANICS-ZINC00080814

 MMsINC code: MMs00003808
Type: Neutral
Formula: C13H14N2O3
SMILES:   OC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/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)=38.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -1.88558  SlogP: 1.29967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171469  Sterimol/B1: 2.25679  Sterimol/B2: 2.81944  Sterimol/B3: 4.77684
  Sterimol/B4: 7.54457  Sterimol/L: 12.2096 
 
 Surface and Volume Properties
  Accessible surface: 465.547  Positive charged surface: 269.268  Negative charged surface: 192.302  Volume: 232.5
  Hydrophobic surface: 296.367  Hydrophilic surface: 169.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00003809
ACROSORGANICS-ZINC00080814