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


AURORAFEINCHEMIE-ZINC02146596

 MMsINC code: MMs00451553
Type: Ionized
Formula: C21H18NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(=O)[O-])c3ccccc3)c2)C(=CC1=O)CC
InChI:   InChI=1/C21H19NO6/c1-2-13-10-19(24)28-17-11-15(8-9-16(13)17)27-12-18(23)22-20(21(25)26)14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3,(H,22,23)(H,25,26)/p-1/t20-/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)=97.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.376 g/mol  logS: -5.86376  SlogP: 1.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542942  Sterimol/B1: 3.03805  Sterimol/B2: 3.95186  Sterimol/B3: 4.55424
  Sterimol/B4: 7.32506  Sterimol/L: 17.7268 
 
 Surface and Volume Properties
  Accessible surface: 653.854  Positive charged surface: 353.877  Negative charged surface: 299.977  Volume: 352.375
  Hydrophobic surface: 436.796  Hydrophilic surface: 217.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00451552
AURORAFEINCHEMIE-ZINC02146596