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


IBS-ZINC06623673

 MMsINC code: MMs01957527
Type: Neutral
Formula: C19H17N3O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN1C(=O)c2c(NC1=O)cccc2)C(O)=O
InChI:   InChI=1/C19H17N3O6/c23-12-7-5-11(6-8-12)9-15(18(26)27)20-16(24)10-22-17(25)13-3-1-2-4-14(13)21-19(22)28/h1-8,15,23H,9-10H2,(H,20,24)(H,21,28)(H,26,27)/t15-/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)=56.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.36 g/mol  logS: -3.46774  SlogP: 1.19197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711505  Sterimol/B1: 3.41254  Sterimol/B2: 3.99842  Sterimol/B3: 5.82365
  Sterimol/B4: 6.04654  Sterimol/L: 16.4448 
 
 Surface and Volume Properties
  Accessible surface: 616.647  Positive charged surface: 352.192  Negative charged surface: 264.455  Volume: 335.25
  Hydrophobic surface: 361.195  Hydrophilic surface: 255.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01957528
IBS-ZINC06623673