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


IBS-ZINC05046794

 MMsINC code: MMs01917196
Type: Neutral
Formula: C18H20N2O4
SMILES:   O1CCN(CC1)C(=O)c1c2NC(C3C(C=CC3)c2ccc1)C(O)=O
InChI:   InChI=1/C18H20N2O4/c21-17(20-7-9-24-10-8-20)14-6-2-4-12-11-3-1-5-13(11)16(18(22)23)19-15(12)14/h1-4,6,11,13,16,19H,5,7-10H2,(H,22,23)/t11-,13-,16-/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)=145.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -2.18014  SlogP: 1.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133098  Sterimol/B1: 2.53083  Sterimol/B2: 2.98899  Sterimol/B3: 4.95881
  Sterimol/B4: 8.7552  Sterimol/L: 13.4829 
 
 Surface and Volume Properties
  Accessible surface: 533.79  Positive charged surface: 378.389  Negative charged surface: 155.4  Volume: 301.25
  Hydrophobic surface: 375.406  Hydrophilic surface: 158.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01917197
IBS-ZINC05046794