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


BACHEM-ZINC00057543

 MMsINC code: MMs00482051
Type: Neutral
Formula: C13H14N2O3
SMILES:   O1c2c(ccc(NC(=O)C(N)C)c2)C(=CC1=O)C
InChI:   InChI=1/C13H14N2O3/c1-7-5-12(16)18-11-6-9(3-4-10(7)11)15-13(17)8(2)14/h3-6,8H,14H2,1-2H3,(H,15,17)/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)=80.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -3.32206  SlogP: 1.2946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227035  Sterimol/B1: 2.71713  Sterimol/B2: 2.75915  Sterimol/B3: 2.9802
  Sterimol/B4: 6.45363  Sterimol/L: 14.2605 
 
 Surface and Volume Properties
  Accessible surface: 463.024  Positive charged surface: 280.094  Negative charged surface: 182.93  Volume: 231.125
  Hydrophobic surface: 281.173  Hydrophilic surface: 181.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00482052
BACHEM-ZINC00057543