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


NCID-ZINC01576074

 MMsINC code: MMs02234694
Type: Neutral
Formula: C20H22N2O7
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)=O)CO
InChI:   InChI=1/C20H22N2O7/c23-11-17(19(26)27)21-18(25)16(10-13-6-8-15(24)9-7-13)22-20(28)29-12-14-4-2-1-3-5-14/h1-9,16-17,23-24H,10-12H2,(H,21,25)(H,22,28)(H,26,27)/t16-,17-/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)=70.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.403 g/mol  logS: -3.04112  SlogP: 1.05777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685358  Sterimol/B1: 2.89144  Sterimol/B2: 3.56631  Sterimol/B3: 4.49419
  Sterimol/B4: 10.1906  Sterimol/L: 18.2914 
 
 Surface and Volume Properties
  Accessible surface: 705.248  Positive charged surface: 423.846  Negative charged surface: 281.402  Volume: 365.125
  Hydrophobic surface: 444.451  Hydrophilic surface: 260.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02234695
NCID-ZINC01576074