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


IFLAB-ZINC04568624

 MMsINC code: MMs02059200
Type: Neutral
Formula: C18H25N3O6
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCCO)c1cc2OCOc2cc1
InChI:   InChI=1/C18H25N3O6/c22-7-1-4-19-17(23)18(24)20-11-14(21-5-8-25-9-6-21)13-2-3-15-16(10-13)27-12-26-15/h2-3,10,14,22H,1,4-9,11-12H2,(H,19,23)(H,20,24)/t14-/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)=108.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.413 g/mol  logS: -1.84728  SlogP: -0.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437208  Sterimol/B1: 2.78171  Sterimol/B2: 4.50245  Sterimol/B3: 6.54979
  Sterimol/B4: 7.17672  Sterimol/L: 19.1281 
 
 Surface and Volume Properties
  Accessible surface: 656.366  Positive charged surface: 510.091  Negative charged surface: 146.275  Volume: 349.875
  Hydrophobic surface: 442.977  Hydrophilic surface: 213.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02059201
IFLAB-ZINC04568624