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


CHEMBRIDGE-ZINC00471478

MMsINC code: MMs00627069

Type: Neutral
Formula: C17H17NO4
SMILES:   O(C(=O)c1ccccc1NC)Cc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H17NO4/c1-18-15-6-4-3-5-14(15)17(20)22-11-12-7-9-13(10-8-12)16(19)21-2/h3-10,18H,11H2,1-2H3

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)=82.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -3.7127  SlogP: 3.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378956  Sterimol/B1: 2.55413  Sterimol/B2: 3.53676  Sterimol/B3: 3.91479
  Sterimol/B4: 6.6732  Sterimol/L: 18.0648 
 
 Surface and Volume Properties
  Accessible surface: 576.105  Positive charged surface: 396.16  Negative charged surface: 179.945  Volume: 291
  Hydrophobic surface: 487.884  Hydrophilic surface: 88.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.