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


IBS-ZINC02107216

 MMsINC code: MMs01786659
Type: Neutral
Formula: C20H17NO6
SMILES:   O1c2c(ccc(O)c2)C(=CC1=O)CC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H17NO6/c22-14-6-7-15-13(10-19(24)27-17(15)11-14)9-18(23)21-16(20(25)26)8-12-4-2-1-3-5-12/h1-7,10-11,16,22H,8-9H2,(H,21,23)(H,25,26)/t16-/m0/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)=92.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -4.29834  SlogP: 1.89677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123746  Sterimol/B1: 2.54355  Sterimol/B2: 3.50124  Sterimol/B3: 4.18486
  Sterimol/B4: 8.8647  Sterimol/L: 13.2769 
 
 Surface and Volume Properties
  Accessible surface: 603.358  Positive charged surface: 334.879  Negative charged surface: 268.479  Volume: 328.5
  Hydrophobic surface: 376.5  Hydrophilic surface: 226.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01786660
IBS-ZINC02107216