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


PUBCHEM-ZINC06091712

 MMsINC code: MMs03537751
Type: Neutral
Formula: C21H27N3O6
SMILES:   Oc1c(cccc1O)C(=O)NCCCCNCCCNC(=O)c1cccc(O)c1O
InChI:   InChI=1/C21H27N3O6/c25-16-8-3-6-14(18(16)27)20(29)23-12-2-1-10-22-11-5-13-24-21(30)15-7-4-9-17(26)19(15)28/h3-4,6-9,22,25-28H,1-2,5,10-13H2,(H,23,29)(H,24,30)

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)=83.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.462 g/mol  logS: -2.39593  SlogP: 1.4287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00493718  Sterimol/B1: 2.4322  Sterimol/B2: 2.45923  Sterimol/B3: 2.56396
  Sterimol/B4: 6.52543  Sterimol/L: 26.7057 
 
 Surface and Volume Properties
  Accessible surface: 759.408  Positive charged surface: 527.683  Negative charged surface: 231.725  Volume: 393
  Hydrophobic surface: 490.636  Hydrophilic surface: 268.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03537752
PUBCHEM-ZINC06091712