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


PUBCHEM-ZINC02474378

 MMsINC code: MMs02888759
Type: Neutral
Formula: C16H17N3O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCCC#N)=O
InChI:   InChI=1/C16H17N3O5/c1-9-13(15(21)24-7-3-6-17)14(19-16(22)18-9)10-4-5-11(20)12(8-10)23-2/h4-5,8,13-14,20H,1,3,7H2,2H3,(H2,18,19,22)/t13-,14+/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)=57.1854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -2.19522  SlogP: 1.43698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109384  Sterimol/B1: 2.25556  Sterimol/B2: 4.10935  Sterimol/B3: 4.21289
  Sterimol/B4: 7.99545  Sterimol/L: 17.138 
 
 Surface and Volume Properties
  Accessible surface: 583.253  Positive charged surface: 393.579  Negative charged surface: 189.674  Volume: 300.25
  Hydrophobic surface: 303.037  Hydrophilic surface: 280.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.